ID: ALA5201741

Max Phase: Preclinical

Molecular Formula: C27H31N5O2S

Molecular Weight: 489.65

Representations

Canonical SMILES:  CCn1cc(NC(=O)NCc2ccccc2)c2cc(-c3nc(CN4CCC[C@H]4CO)cs3)ccc21

Standard InChI:  InChI=1S/C27H31N5O2S/c1-2-31-16-24(30-27(34)28-14-19-7-4-3-5-8-19)23-13-20(10-11-25(23)31)26-29-21(18-35-26)15-32-12-6-9-22(32)17-33/h3-5,7-8,10-11,13,16,18,22,33H,2,6,9,12,14-15,17H2,1H3,(H2,28,30,34)/t22-/m0/s1

Standard InChI Key:  IFGUCAUYPNXMNU-QFIPXVFZSA-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: 489.65

Molecular Weight (Monoisotopic): 489.2198

AlogP: 5.06

#Rotatable Bonds: 8

Polar Surface Area: 82.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.80

CX Basic pKa: 7.36

CX LogP: 3.99

CX LogD: 3.71

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.88

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