ID: ALA1092740

Max Phase: Preclinical

Molecular Formula: C35H27N7O10S2

Molecular Weight: 769.77

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-47762
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC(=O)Nc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(/N=N/c6ccccc6)c(S(=O)(=O)O)cc5c4)ccc3c2O)cc1

Standard InChI:  InChI=1S/C35H27N7O10S2/c1-19(43)36-22-7-9-24(10-8-22)40-42-32-30(54(50,51)52)18-21-16-26(12-14-28(21)34(32)45)38-35(46)37-25-11-13-27-20(15-25)17-29(53(47,48)49)31(33(27)44)41-39-23-5-3-2-4-6-23/h2-18,44-45H,1H3,(H,36,43)(H2,37,38,46)(H,47,48,49)(H,50,51,52)/b41-39+,42-40+

Standard InChI Key:  ICIJDHUPWYQXGB-LMXNTIJMSA-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: 769.77

Molecular Weight (Monoisotopic): 769.1261

AlogP: 8.33

#Rotatable Bonds: 9

Polar Surface Area: 268.87

Molecular Species: ACID

HBA: 12

HBD: 7

#RO5 Violations: 4

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -2.66

CX Basic pKa:

CX LogP: 3.04

CX LogD: 2.15

Aromatic Rings: 6

Heavy Atoms: 54

QED Weighted: 0.05

Np Likeness Score: -0.57

References

1. North EJ, Howard AL, Wanjala IW, Pham TC, Baker DL, Parrill AL..  (2010)  Pharmacophore development and application toward the identification of novel, small-molecule autotaxin inhibitors.,  53  (8): [PMID:20349977] [10.1021/jm901718z]

2. Feng Y, Li M, Wang B, Zheng YG..  (2010)  Discovery and mechanistic study of a class of protein arginine methylation inhibitors.,  53  (16): [PMID:20666457] [10.1021/jm100416n]

3. Wang J, Chen L, Sinha SH, Liang Z, Chai H, Muniyan S, Chou YW, Yang C, Yan L, Feng Y, Li KK, Lin MF, Jiang H, Zheng YG, Luo C..  (2012)  Pharmacophore-based virtual screening and biological evaluation of small molecule inhibitors for protein arginine methylation.,  55  (18): [PMID:22928876] [10.1021/jm300521m]

Source

Source(1):

• Scientific Literature