ID: ALA4450586

Max Phase: Preclinical

Molecular Formula: C36H35Cl2N3O5

Molecular Weight: 660.60

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)c1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@](C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1

Standard InChI:  InChI=1S/C36H35Cl2N3O5/c1-24(42)25-4-3-5-26(20-25)35(43)39-28-7-9-29(10-8-28)40-16-18-41(19-17-40)30-11-13-31(14-12-30)44-22-32-23-45-36(2,46-32)33-15-6-27(37)21-34(33)38/h3-15,20-21,32H,16-19,22-23H2,1-2H3,(H,39,43)/t32-,36+/m1/s1

Standard InChI Key:  CZRAKZRYPDKNPT-KUFVUHJUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 660.60

Molecular Weight (Monoisotopic): 659.1954

AlogP: 7.44

#Rotatable Bonds: 9

Polar Surface Area: 80.34

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 3.96

CX LogP: 7.61

CX LogD: 7.61

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.19

Np Likeness Score: -0.75

References

1. Pace JR, Teske KA, Chau LQ, Dash RC, Zaino AM, Wechsler-Reya RJ, Hadden MK..  (2019)  Structure-Activity Relationships for Itraconazole-Based Triazolone Analogues as Hedgehog Pathway Inhibitors.,  62  (8): [PMID:30896941] [10.1021/acs.jmedchem.8b01283]

Source

Source(1):

• Scientific Literature