ID: ALA2261608

Max Phase: Preclinical

Molecular Formula: C25H30ClN5O5

Molecular Weight: 479.54

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C25H29N5O5.ClH/c1-14(31)19-8-9-20(35-19)24(32)29-10-11-30(18-7-5-4-6-17(18)29)25-27-16-13-22(34-3)21(33-2)12-15(16)23(26)28-25;/h8-9,12-13,17-18H,4-7,10-11H2,1-3H3,(H2,26,27,28);1H/t17-,18-;/m0./s1

Standard InChI Key:  OPWUDKHNJTZQCL-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: 479.54

Molecular Weight (Monoisotopic): 479.2169

AlogP: 3.30

#Rotatable Bonds: 5

Polar Surface Area: 124.02

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.21

CX LogP: 2.54

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.55

Np Likeness Score: -0.52

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