ID: ALA4170675

Max Phase: Preclinical

Molecular Formula: C24H27N5O5

Molecular Weight: 465.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2nc(N3CCC[C@H](NC(=O)[C@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC

Standard InChI:  InChI=1S/C24H27N5O5/c1-31-19-10-15-16(11-20(19)32-2)27-24(28-22(15)25)29-9-5-6-14(12-29)26-23(30)21-13-33-17-7-3-4-8-18(17)34-21/h3-4,7-8,10-11,14,21H,5-6,9,12-13H2,1-2H3,(H,26,30)(H2,25,27,28)/t14-,21+/m0/s1

Standard InChI Key:  LCYPGGDZOSRDEW-LHSJRXKWSA-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: 465.51

Molecular Weight (Monoisotopic): 465.2012

AlogP: 2.15

#Rotatable Bonds: 5

Polar Surface Area: 121.06

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.68

CX Basic pKa: 7.73

CX LogP: 2.55

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -0.87

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