ID: ALA2048595

Max Phase: Preclinical

Molecular Formula: C20H29N7OS

Molecular Weight: 415.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cnc(C2CN(c3nnc(N4CCC(N5CCCCC5)CC4)s3)CCO2)cn1

Standard InChI:  InChI=1S/C20H29N7OS/c1-2-8-25(9-3-1)16-4-10-26(11-5-16)19-23-24-20(29-19)27-12-13-28-18(15-27)17-14-21-6-7-22-17/h6-7,14,16,18H,1-5,8-13,15H2

Standard InChI Key:  KMZJXYXFZMVEKV-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: 415.57

Molecular Weight (Monoisotopic): 415.2154

AlogP: 2.36

#Rotatable Bonds: 4

Polar Surface Area: 70.51

Molecular Species: BASE

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.08

CX LogP: 1.57

CX LogD: -0.10

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -1.45

References

1. Rao AU, Shao N, Aslanian RG, Chan TY, Degrado SJ, Wang L, McKittrick B, Senior M, West RE, Williams SM, Wu RL, Hwa J, Patel B, Zheng S, Sondey C, Palani A..  (2012)  Discovery of a potent thiadiazole class of histamine h3 receptor antagonist for the treatment of diabetes.,  3  (3): [PMID:24900450] [10.1021/ml200250t]

Source

Source(1):

• Scientific Literature