ID: ALA2261604

Max Phase: Preclinical

Molecular Formula: C23H27N5O4

Molecular Weight: 437.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@@H]43)nc(N)c2cc1OC

Standard InChI:  InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17-/m0/s1

Standard InChI Key:  XBRXTUGRUXGBPX-IRXDYDNUSA-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: 437.50

Molecular Weight (Monoisotopic): 437.2063

AlogP: 3.10

#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: 3.06

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.66

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