Details of the Drug

General Information of Drug (ID: DMGVYXB)

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

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Discontinued in Phase 2	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

562.5

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C27H22N4O10
IUPAC Name: N-[5,21-dihydroxy-12,14-dioxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-13-yl]formamide
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

Cross-matching ID

PubChem CID: 9915861
CAS Number: 151069-12-4
TTD ID: D0H2JQ
VARIDT ID: DR01400

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Human Deoxyribonucleic acid (hDNA)	TTUTN1I	NOUNIPROTAC	Inhibitor	[2]

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Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Breast cancer resistance protein (ABCG2)	DTI7UX6	ABCG2_HUMAN	Substrate	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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	DNA binding properties of the indolocarbazole antitumor drug NB-506. Anticancer Drug Des. 2001 Apr-Jun;16(2-3):99-107.
3	Pharmacogenomic importance of ABCG2. Pharmacogenomics. 2008 Aug;9(8):1005-9.