ID: ALA5200277

Max Phase: Preclinical

Molecular Formula: C26H26Cl2N4O2S

Molecular Weight: 529.49

Representations

Canonical SMILES:  CCn1cc(NC(=O)OCc2cc(Cl)cc(Cl)c2)c2cc(-c3nc(CN4CCCC4)cs3)ccc21

Standard InChI:  InChI=1S/C26H26Cl2N4O2S/c1-2-32-14-23(30-26(33)34-15-17-9-19(27)12-20(28)10-17)22-11-18(5-6-24(22)32)25-29-21(16-35-25)13-31-7-3-4-8-31/h5-6,9-12,14,16H,2-4,7-8,13,15H2,1H3,(H,30,33)

Standard InChI Key:  AWALIAXQDGLQNJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 529.49

Molecular Weight (Monoisotopic): 528.1154

AlogP: 7.44

#Rotatable Bonds: 7

Polar Surface Area: 59.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.28

CX Basic pKa: 7.50

CX LogP: 6.55

CX LogD: 6.20

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -1.93

References

1. Lei H, Cao Z, Wu H, Li T, Wang X, Chen Y, Ma E, Sun L, Zhai X..  (2022)  Structural and PK-guided identification of indole-based non-acidic autotaxin (ATX) inhibitors exhibiting high in vivo anti-fibrosis efficacy in rodent model.,  227  [PMID:34742015] [10.1016/j.ejmech.2021.113951]

Source

Source(1):

• Scientific Literature