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

ID: ALA4294690

Chembl Id: CHEMBL4294690

PubChem CID: 137462365

Max Phase: Preclinical

Molecular Formula: C39H45Cl2N7O4

Molecular Weight: 746.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6ccnc6C(C)C)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O

Standard InChI:  InChI=1S/C39H45Cl2N7O4/c1-5-28(4)48-38(49)47(26-43-48)32-9-7-30(8-10-32)44-18-20-45(21-19-44)31-11-13-33(14-12-31)50-23-34-24-51-39(52-34,35-15-6-29(40)22-36(35)41)25-46-17-16-42-37(46)27(2)3/h6-17,22,26-28,34H,5,18-21,23-25H2,1-4H3/t28?,34-,39-/m1/s1

Standard InChI Key:  SOPBHLMCSJTVJH-JIAOGIMWSA-N

Alternative Forms

1. Parent:

   

   ALA4294690

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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: 746.74

Molecular Weight (Monoisotopic): 745.2910

AlogP: 7.31

#Rotatable Bonds: 12

Polar Surface Area: 91.81

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 6.75

CX LogP: 9.04

CX LogD: 8.96

Aromatic Rings: 5

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: -0.60

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