ID: ALA3237582

Max Phase: Preclinical

Molecular Formula: C22H31N7

Molecular Weight: 393.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Nc2ccc3nc(C)cc(N)c3c2)nc(NC(C)CCCN(C)C)n1

Standard InChI:  InChI=1S/C22H31N7/c1-14(7-6-10-29(4)5)25-22-26-16(3)12-21(28-22)27-17-8-9-20-18(13-17)19(23)11-15(2)24-20/h8-9,11-14H,6-7,10H2,1-5H3,(H2,23,24)(H2,25,26,27,28)

Standard InChI Key:  HYOHIKTYHWSZKP-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: 393.54

Molecular Weight (Monoisotopic): 393.2641

AlogP: 4.11

#Rotatable Bonds: 8

Polar Surface Area: 91.99

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.85

CX LogP: 2.84

CX LogD: -1.06

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.20

References

1. Ruffoni A, Ferri N, Bernini SK, Ricci C, Corsini A, Maffucci I, Clerici F, Contini A..  (2014)  2-Amino-3-(phenylsulfanyl)norbornane-2-carboxylate: an appealing scaffold for the design of Rac1-Tiam1 protein-protein interaction inhibitors.,  57  (7): [PMID:24520998] [10.1021/jm401924s]

Source

Source(1):

• Scientific Literature