ID: ALA3218913

Max Phase: Preclinical

Molecular Formula: C31H38N6O3

Molecular Weight: 542.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCOc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1

Standard InChI:  InChI=1S/C31H38N6O3/c1-3-15-39-25-10-4-9-24(17-25)37-21-28-29(34-37)31(38)36(30(33-28)27-12-5-13-32-22(27)2)19-23-8-6-14-35(18-23)20-26-11-7-16-40-26/h4-5,9-10,12-13,17,21,23,26H,3,6-8,11,14-16,18-20H2,1-2H3/t23-,26+/m0/s1

Standard InChI Key:  UPZXWEJIJAQUBN-JYFHCDHNSA-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: 542.68

Molecular Weight (Monoisotopic): 542.3005

AlogP: 4.63

#Rotatable Bonds: 9

Polar Surface Area: 87.30

Molecular Species: BASE

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.63

CX LogP: 3.91

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -1.38

References

1. McCoull W, Barton P, Broo A, Brown AJH, Clarke DS, Coope G, Davies RDM, Dossetter AG, Kelly EE, Knerr L, MacFaul P, Holmes JL, Martin N, Moore JE, Morgan D, Newton C, Osterlund K, Robb GR, Rosevere E, Selmi N, Stokes S, Svensson TS, Ullah VBK, Williams EJ.  (2013)  Identification of pyrazolo-pyrimidinones as GHS-R1a antagonists and inverse agonists for the treatment of obesity,  4  (2): [10.1039/C2MD20340E]

Source

Source(1):

• Scientific Literature