ID: ALA4171491

Max Phase: Preclinical

Molecular Formula: C25H25N5O4

Molecular Weight: 459.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2nc(N3CCC[C@@H](NC4=CC(=O)c5ccccc5C4=O)C3)nc(N)c2cc1OC

Standard InChI:  InChI=1S/C25H25N5O4/c1-33-21-10-17-18(12-22(21)34-2)28-25(29-24(17)26)30-9-5-6-14(13-30)27-19-11-20(31)15-7-3-4-8-16(15)23(19)32/h3-4,7-8,10-12,14,27H,5-6,9,13H2,1-2H3,(H2,26,28,29)/t14-/m1/s1

Standard InChI Key:  ZLHMTVZLNSBOJW-CQSZACIVSA-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: 459.51

Molecular Weight (Monoisotopic): 459.1907

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 119.67

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.70

CX LogP: 2.73

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.59

Np Likeness Score: -0.30

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