ID: ALA1083859

Max Phase: Preclinical

Molecular Formula: C35H46N4O3S

Molecular Weight: 602.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)CN4CCN(CC5CCOCC5)CC4)CCCC3)sc2c1

Standard InChI:  InChI=1S/C35H46N4O3S/c1-26-9-10-29-23-32(43-31(29)21-26)33(40)37-35(13-5-6-14-35)34(41)36-30(22-27-7-3-2-4-8-27)25-39-17-15-38(16-18-39)24-28-11-19-42-20-12-28/h2-4,7-10,21,23,28,30H,5-6,11-20,22,24-25H2,1H3,(H,36,41)(H,37,40)/t30-/m1/s1

Standard InChI Key:  MDXHYQFXUDJZES-SSEXGKCCSA-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: 602.85

Molecular Weight (Monoisotopic): 602.3291

AlogP: 5.02

#Rotatable Bonds: 10

Polar Surface Area: 73.91

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.64

CX LogP: 5.41

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.34

Np Likeness Score: -1.10

References

1. Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA..  (2010)  Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor.,  53  (10): [PMID:20408549] [10.1021/jm100176s]

Source

Source(1):

• Scientific Literature