ID: ALA1084164

Max Phase: Preclinical

Molecular Formula: C38H52N6O3S

Molecular Weight: 672.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC/N=C(\N1CCOCC1)N1CCN(CCC[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccc(C)cc4s3)CCCC2)CC1

Standard InChI:  InChI=1S/C38H52N6O3S/c1-3-39-37(44-22-24-47-25-23-44)43-20-18-42(19-21-43)17-9-12-32(27-30-10-5-4-6-11-30)40-36(46)38(15-7-8-16-38)41-35(45)34-28-31-14-13-29(2)26-33(31)48-34/h4-6,10-11,13-14,26,28,32H,3,7-9,12,15-25,27H2,1-2H3,(H,40,46)(H,41,45)/b39-37-/t32-/m0/s1

Standard InChI Key:  CKTXRUYJRFXWRI-OMIWLGALSA-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: 672.94

Molecular Weight (Monoisotopic): 672.3822

AlogP: 5.09

#Rotatable Bonds: 11

Polar Surface Area: 89.51

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 11.46

CX LogP: 5.58

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.22

Np Likeness Score: -1.08

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