ID: ALA2074831

Max Phase: Preclinical

Molecular Formula: C27H22N4O10

Molecular Weight: 562.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=CNN1C(=O)c2c(c3c4cccc(O)c4n([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c3[nH]c4c(O)cccc4c23)C1=O

Standard 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

Standard InChI Key:  WHTCLLAVOBBKHK-ISCYQWKGSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 562.49

Molecular Weight (Monoisotopic): 562.1336

AlogP: 0.07

#Rotatable Bonds: 4

Polar Surface Area: 217.81

Molecular Species: NEUTRAL

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.01

CX Basic pKa:

CX LogP: -0.51

CX LogD: -0.52

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: 1.02

References

1. Komatani H, Kotani H, Hara Y, Nakagawa R, Matsumoto M, Arakawa H, Nishimura S..  (2001)  Identification of breast cancer resistant protein/mitoxantrone resistance/placenta-specific, ATP-binding cassette transporter as a transporter of NB-506 and J-107088, topoisomerase I inhibitors with an indolocarbazole structure.,  61  (1): [PMID:11306452]

Source

Source(1):

• TP-search Transporter Database