4-(4-(4-(4-(((2S,4R)-2-((1H-tetrazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)phenyl)piperazin-1-yl)-3-fluorophenyl)-2-(sec-butyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

ID: ALA4640665

Chembl Id: CHEMBL4640665

PubChem CID: 137469580

Max Phase: Preclinical

Molecular Formula: C34H36Cl2FN9O4

Molecular Weight: 724.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)c(F)c2)c1=O

Standard InChI:  InChI=1S/C34H36Cl2FN9O4/c1-3-23(2)46-33(47)45(22-39-46)26-7-11-32(31(37)17-26)43-14-12-42(13-15-43)25-5-8-27(9-6-25)48-18-28-19-49-34(50-28,20-44-21-38-40-41-44)29-10-4-24(35)16-30(29)36/h4-11,16-17,21-23,28H,3,12-15,18-20H2,1-2H3/t23?,28-,34-/m1/s1

Standard InChI Key:  QMZYKRSGHWAYAR-XTJXQDSVSA-N

Alternative Forms

1. Parent:

   

   ALA4640665

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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

Calculated Properties

Molecular Weight: 724.62

Molecular Weight (Monoisotopic): 723.2251

AlogP: 5.11

#Rotatable Bonds: 11

Polar Surface Area: 117.59

Molecular Species: NEUTRAL

HBA: 13

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 3.78

CX LogP: 7.09

CX LogD: 7.09

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.18

Np Likeness Score: -1.07

References

1. Li Y, Pasunooti KK, Peng H, Li RJ, Shi WQ, Liu W, Cheng Z, Head SA, Liu JO..  (2020)  Design and Synthesis of Tetrazole- and Pyridine-Containing Itraconazole Analogs as Potent Angiogenesis Inhibitors.,  11  (6): [PMID:32550989] [10.1021/acsmedchemlett.9b00438]

Source

Source(1):

• Scientific Literature