ID: ALA2261606

Max Phase: Preclinical

Molecular Formula: C24H30ClN5O4

Molecular Weight: 451.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2nc(N3CCN(C(=O)c4ccc(C)o4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC.Cl

Standard InChI:  InChI=1S/C24H29N5O4.ClH/c1-14-8-9-19(33-14)23(30)28-10-11-29(18-7-5-4-6-17(18)28)24-26-16-13-21(32-3)20(31-2)12-15(16)22(25)27-24;/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H2,25,26,27);1H/t17-,18-;/m0./s1

Standard InChI Key:  LHQZAGFDSDUQIS-APTPAJQOSA-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: 451.53

Molecular Weight (Monoisotopic): 451.2220

AlogP: 3.40

#Rotatable Bonds: 4

Polar Surface Area: 106.95

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.21

CX LogP: 3.26

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.64

Np Likeness Score: -0.82

References

1. Sagratini G, Buccioni M, Gulini U, Marucci G, Melchiorre C, Leonardi A, Testa R, Giardina D.  (2004)  (+)-Cyclazosin Derivatives as 1-Adrenoceptor Antagonists,  13  (3): [10.1007/s00044-004-0024-8]

Source

Source(1):

• Scientific Literature