ID: ALA1084161

Max Phase: Preclinical

Molecular Formula: C31H41N5O4S2

Molecular Weight: 611.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCN(S(N)(=O)=O)CC4)Cc4ccccc4)CCCC3)sc2c1

Standard InChI:  InChI=1S/C31H41N5O4S2/c1-23-11-12-25-22-28(41-27(25)20-23)29(37)34-31(13-5-6-14-31)30(38)33-26(21-24-8-3-2-4-9-24)10-7-15-35-16-18-36(19-17-35)42(32,39)40/h2-4,8-9,11-12,20,22,26H,5-7,10,13-19,21H2,1H3,(H,33,38)(H,34,37)(H2,32,39,40)/t26-/m0/s1

Standard InChI Key:  ZLJOAFCXAUKYOF-SANMLTNESA-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: 611.83

Molecular Weight (Monoisotopic): 611.2600

AlogP: 3.58

#Rotatable Bonds: 11

Polar Surface Area: 124.84

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.42

CX Basic pKa: 6.76

CX LogP: 3.83

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: -1.21

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