ID: ALA4174168

Max Phase: Preclinical

Molecular Formula: C15H21N5O2

Molecular Weight: 303.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2nc(N3CCC[C@@H](N)C3)nc(N)c2cc1OC

Standard InChI:  InChI=1S/C15H21N5O2/c1-21-12-6-10-11(7-13(12)22-2)18-15(19-14(10)17)20-5-3-4-9(16)8-20/h6-7,9H,3-5,8,16H2,1-2H3,(H2,17,18,19)/t9-/m1/s1

Standard InChI Key:  NZORUWSOGKMFNY-SECBINFHSA-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: 303.37

Molecular Weight (Monoisotopic): 303.1695

AlogP: 1.16

#Rotatable Bonds: 3

Polar Surface Area: 99.52

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.86

CX LogP: 1.33

CX LogD: -1.04

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.69

References

1. Maestri V, Tarozzi A, Simoni E, Cilia A, Poggesi E, Naldi M, Nicolini B, Pruccoli L, Rosini M, Minarini A..  (2017)  Quinazoline based α1-adrenoreceptor antagonists with potent antiproliferative activity in human prostate cancer cell lines.,  136  [PMID:28499171] [10.1016/j.ejmech.2017.05.003]

Source

Source(1):

• Scientific Literature