ID: ALA5202002

Max Phase: Preclinical

Molecular Formula: C28H33N5O3S

Molecular Weight: 519.67

Representations

Canonical SMILES:  CCn1cc(NC(=O)OCc2ccccc2)c2cc(-c3nc(CN4CCN(CCO)CC4)cs3)ccc21

Standard InChI:  InChI=1S/C28H33N5O3S/c1-2-33-18-25(30-28(35)36-19-21-6-4-3-5-7-21)24-16-22(8-9-26(24)33)27-29-23(20-37-27)17-32-12-10-31(11-13-32)14-15-34/h3-9,16,18,20,34H,2,10-15,17,19H2,1H3,(H,30,35)

Standard InChI Key:  NJSGHVIXMMZGGE-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: 519.67

Molecular Weight (Monoisotopic): 519.2304

AlogP: 4.64

#Rotatable Bonds: 9

Polar Surface Area: 82.86

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.28

CX Basic pKa: 7.22

CX LogP: 4.10

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -1.69

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