ID: ALA4161165

Max Phase: Preclinical

Molecular Formula: C20H23N5O4

Molecular Weight: 397.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2nc(N3CCC[C@H](NC(=O)c4ccco4)C3)nc(N)c2cc1OC

Standard InChI:  InChI=1S/C20H23N5O4/c1-27-16-9-13-14(10-17(16)28-2)23-20(24-18(13)21)25-7-3-5-12(11-25)22-19(26)15-6-4-8-29-15/h4,6,8-10,12H,3,5,7,11H2,1-2H3,(H,22,26)(H2,21,23,24)/t12-/m0/s1

Standard InChI Key:  KUSUAKLXHXASTN-LBPRGKRZSA-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: 397.44

Molecular Weight (Monoisotopic): 397.1750

AlogP: 2.22

#Rotatable Bonds: 5

Polar Surface Area: 115.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.25

CX LogP: 2.06

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.35

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