4-(4-(4-(5-(((2S,4R)-2-((1H-tetrazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methoxy)pyridin-2-yl)piperazin-1-yl)-3-fluorophenyl)-2-(sec-butyl)-2,4-dihydro-3H-1,2,4-triazol3-one

ID: ALA4633541

Chembl Id: CHEMBL4633541

PubChem CID: 137469604

Max Phase: Preclinical

Molecular Formula: C33H35Cl2FN10O4

Molecular Weight: 725.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cn4)CC3)c(F)c2)c1=O

Standard InChI:  InChI=1S/C33H35Cl2FN10O4/c1-3-22(2)46-32(47)45(21-39-46)24-5-8-30(29(36)15-24)42-10-12-43(13-11-42)31-9-6-25(16-37-31)48-17-26-18-49-33(50-26,19-44-20-38-40-41-44)27-7-4-23(34)14-28(27)35/h4-9,14-16,20-22,26H,3,10-13,17-19H2,1-2H3/t22?,26-,33-/m1/s1

Standard InChI Key:  XGUAGSBIVGQKJF-IXPLNZAYSA-N

Alternative Forms

1. Parent:

   

   ALA4633541

   ---

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: 725.61

Molecular Weight (Monoisotopic): 724.2204

AlogP: 4.51

#Rotatable Bonds: 11

Polar Surface Area: 130.48

Molecular Species: NEUTRAL

HBA: 14

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.73

CX LogP: 6.47

CX LogD: 6.46

Aromatic Rings: 5

Heavy Atoms: 50

QED Weighted: 0.19

Np Likeness Score: -1.34

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