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

ID: ALA4284166

Chembl Id: CHEMBL4284166

PubChem CID: 121405031

Max Phase: Preclinical

Molecular Formula: C34H39Cl2N5O4

Molecular Weight: 652.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H39Cl2N5O4/c1-4-24(3)41-33(42)40(23-37-41)28-9-7-26(8-10-28)38-16-18-39(19-17-38)27-11-13-29(14-12-27)43-21-30-22-44-34(5-2,45-30)31-15-6-25(35)20-32(31)36/h6-15,20,23-24,30H,4-5,16-19,21-22H2,1-3H3/t24?,30-,34-/m1/s1

Standard InChI Key:  APEIZIHIOZDTGG-ZOTGSTGKSA-N

Alternative Forms

1. Parent:

   

   ALA4284166

   ---

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: 652.62

Molecular Weight (Monoisotopic): 651.2379

AlogP: 6.70

#Rotatable Bonds: 10

Polar Surface Area: 73.99

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.91

CX LogP: 8.42

CX LogD: 8.42

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -0.46

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