ID: ALA2337891

Max Phase: Preclinical

Molecular Formula: C28H22N3NaO5S

Molecular Weight: 513.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(-c2ccc(Nc3cc(S(=O)(=O)[O-])c(N)c4c3C(=O)c3ccccc3C4=O)c(C)c2)ccc1N.[Na+]

Standard InChI:  InChI=1S/C28H23N3O5S.Na/c1-14-11-16(7-9-20(14)29)17-8-10-21(15(2)12-17)31-22-13-23(37(34,35)36)26(30)25-24(22)27(32)18-5-3-4-6-19(18)28(25)33;/h3-13,31H,29-30H2,1-2H3,(H,34,35,36);/q;+1/p-1

Standard InChI Key:  RRCPVZSXUDLFJN-UHFFFAOYSA-M

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: 513.58

Molecular Weight (Monoisotopic): 513.1358

AlogP: 4.90

#Rotatable Bonds: 4

Polar Surface Area: 152.58

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.77

CX Basic pKa: 4.17

CX LogP: 6.28

CX LogD: 4.16

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -0.39

References

1. Liang Z, Ai J, Ding X, Peng X, Zhang D, Zhang R, Wang Y, Liu F, Zheng M, Jiang H, Liu H, Geng M, Luo C..  (2013)  Anthraquinone Derivatives as Potent Inhibitors of c-Met Kinase and the Extracellular Signaling Pathway.,  4  (4): [PMID:24900685] [10.1021/ml4000047]

Source

Source(1):

• Scientific Literature