ID: ALA2087549

Max Phase: Preclinical

Molecular Formula: C36H47N3O7S

Molecular Weight: 493.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1.Cc1ccc(S(=O)(=O)O)cc1

Standard InChI:  InChI=1S/C29H39N3O4.C7H8O3S/c1-5-23-29(31(17-20-9-10-20)18-21-11-13-36-14-12-21)25-8-6-7-24(32(25)30-23)28-26(34-3)15-22(19-33-2)16-27(28)35-4;1-6-2-4-7(5-3-6)11(8,9)10/h6-8,15-16,20-21H,5,9-14,17-19H2,1-4H3;2-5H,1H3,(H,8,9,10)

Standard InChI Key:  NOWKXPVUFWKFHF-UHFFFAOYSA-N

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: 493.65

Molecular Weight (Monoisotopic): 493.2941

AlogP: 5.37

#Rotatable Bonds: 11

Polar Surface Area: 57.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.92

CX LogP: 4.77

CX LogD: 4.77

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -0.56

References

1. Takahashi Y, Hibi S, Hoshino Y, Kikuchi K, Shin K, Murata-Tai K, Fujisawa M, Ino M, Shibata H, Yonaga M..  (2012)  Synthesis and structure-activity relationships of pyrazolo[1,5-a]pyridine derivatives: potent and orally active antagonists of corticotropin-releasing factor 1 receptor.,  55  (11): [PMID:22587443] [10.1021/jm300259r]

Source

Source(1):

• Scientific Literature