Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2994)
Drug Name
NB-506
Synonyms
J-107185; L-753000; N-[12-(beta-D-Glucopyranosyl)-1,11-dihydroxy-5,7-dioxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-6-yl]formamide; 6-(Formamido)-12-(beta-D-glucopyranosyl)-1,11-dihydroxy-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione
Indication Solid tumour/cancer [ICD11: 2A00-2F9Z] Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 562.5 Topological Polar Surface Area 218
Heavy Atom Count 41 Rotatable Bond Count 2
Hydrogen Bond Donor Count 8 Hydrogen Bond Acceptor Count 10
Cross-matching ID
PubChem CID
9915861
CAS Number
151069-12-4
TTD Drug ID
D0H2JQ
Formula
C27H22N4O10
Canonical SMILES
C1=CC2=C(C(=C1)O)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)NC=O)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=CC=C6)O
InChI
InChI=1S/C27H22N4O10/c32-7-13-22(36)23(37)24(38)27(41-13)30-20-10(4-2-6-12(20)35)15-17-16(25(39)31(26(17)40)28-8-33)14-9-3-1-5-11(34)18(9)29-19(14)21(15)30/h1-6,8,13,22-24,27,29,32,34-38H,7H2,(H,28,33)/t13-,22-,23+,24-,27-/m1/s1
InChIKey
WHTCLLAVOBBKHK-ISCYQWKGSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
ED-501 DM015681
10437141
Unclear - Unclear 1 [3]
ED-551 DM015662
10369398
Unclear - Unclear 1 [4]
ED-594 DM015689
10462699
Unclear - Unclear 1 [4]
RBM-1 DM017786 N. A. Conjugation - 11-O-glucosidation 1 [5]
RBM-2 DM017785 N. A. Conjugation - 11-O-glucosidation 2 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR009309 NB-506 ED-501 Unclear - Unclear Unclear [3]
MR009311 NB-506 RBM-1 Conjugation - 11-O-glucosidation Unclear [5]
MR009312 NB-506 ED-551 Unclear - Unclear Unclear [4]
MR009313 NB-506 ED-594 Unclear - Unclear Unclear [4]
MR009310 ED-501 RBM-2 Conjugation - 11-O-glucosidation Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Cytochrome P450 3A7 (CYP3A7) DME0015 Homo sapiens
CP3A7_HUMAN
1.14.14.1
[2]
References
1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005106)
2 Identification of Selective CYP3A7 and CYP3A4 Substrates and Inhibitors Using a High-Throughput Screening Platform. Front Pharmacol. 2022 Jul 1;13:899536. doi: 10.3389/fphar.2022.899536.
3 In vivo metabolism of a new anticancer agent, 6-N-formylamino-12, 13-dihydro-1,11-dihydroxy-13-(beta-D-glucopyranosil)5H-indolo [2,3-a]pyrrolo [3,4-c]carbazole-5,7(6H)-dione (NB-506) in rats and dogs: pharmacokinetics, isolation, identification, and quantification of metabolites
4 In vitro metabolism of a new anticancer agent, 6-N-formylamino-12, 13-dihydro-1,11-dihydroxy-13-(beta-D-glucopyranosil)5H-indolo+ ++[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H)-dione (NB-506), in mice, rats, dogs, and humans
5 Simultaneous determination of a new anticancer agent (NB-506) and its active metabolite in human plasma and urine by high-performance liquid chromatography with ultraviolet detection

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