1-sec-Butyl-4-(4-(4-(4-(((2S,4R)-2-(2,4-dichlorophenyl)-2-((3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl)methyl)-1,3-dioxolan-4-yl)-methoxy)phenyl)piperazin-1-yl)phenyl)-1H-1,2,4-triazol-5(4H)-one

ID: ALA4283007

Chembl Id: CHEMBL4283007

PubChem CID: 137462369

Max Phase: Preclinical

Molecular Formula: C36H37Cl2F3N8O4

Molecular Weight: 773.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnc(C(F)(F)F)n6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O

Standard InChI:  InChI=1S/C36H37Cl2F3N8O4/c1-3-24(2)49-34(50)48(23-43-49)28-7-5-26(6-8-28)45-14-16-46(17-15-45)27-9-11-29(12-10-27)51-19-30-20-52-35(53-30,31-13-4-25(37)18-32(31)38)21-47-22-42-33(44-47)36(39,40)41/h4-13,18,22-24,30H,3,14-17,19-21H2,1-2H3/t24?,30-,35-/m1/s1

Standard InChI Key:  ZEQHCJLCILURNB-MIJWFQAMSA-N

Alternative Forms

1. Parent:

   

   ALA4283007

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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

Calculated Properties

Molecular Weight: 773.64

Molecular Weight (Monoisotopic): 772.2267

AlogP: 6.60

#Rotatable Bonds: 11

Polar Surface Area: 104.70

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 3.91

CX LogP: 9.59

CX LogD: 9.59

Aromatic Rings: 5

Heavy Atoms: 53

QED Weighted: 0.15

Np Likeness Score: -0.65

References

1. Li Y, Pasunooti KK, Li RJ, Liu W, Head SA, Shi WQ, Liu JO..  (2018)  Novel Tetrazole-Containing Analogues of Itraconazole as Potent Antiangiogenic Agents with Reduced Cytochrome P450 3A4 Inhibition.,  61  (24): [PMID:30481027] [10.1021/acs.jmedchem.8b01252]

Source

Source(1):

• Scientific Literature