ID: ALA5200511

Max Phase: Preclinical

Molecular Formula: C26H28ClN5O2S

Molecular Weight: 510.06

Representations

Canonical SMILES:  CCn1cc(NC(=O)NCc2ccc(Cl)cc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21

Standard InChI:  InChI=1S/C26H28ClN5O2S/c1-2-32-16-23(30-26(33)28-14-18-3-6-20(27)7-4-18)22-13-19(5-8-24(22)32)25-29-21(17-35-25)15-31-9-11-34-12-10-31/h3-8,13,16-17H,2,9-12,14-15H2,1H3,(H2,28,30,33)

Standard InChI Key:  SAXIPEVUSDTOLP-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: 510.06

Molecular Weight (Monoisotopic): 509.1652

AlogP: 5.59

#Rotatable Bonds: 7

Polar Surface Area: 71.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.80

CX Basic pKa: 5.20

CX LogP: 4.60

CX LogD: 4.59

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -2.34

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