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

ID: ALA4647183

Chembl Id: CHEMBL4647183

PubChem CID: 137469587

Max Phase: Preclinical

Molecular Formula: C33H36Cl2N10O4

Molecular Weight: 707.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cnnn6)(c6ccc(Cl)cc6Cl)O5)cn4)CC3)cc2)c1=O

Standard InChI:  InChI=1S/C33H36Cl2N10O4/c1-3-23(2)45-32(46)44(22-38-45)26-7-5-25(6-8-26)41-12-14-42(15-13-41)31-11-9-27(17-36-31)47-18-28-19-48-33(49-28,20-43-21-37-39-40-43)29-10-4-24(34)16-30(29)35/h4-11,16-17,21-23,28H,3,12-15,18-20H2,1-2H3/t23?,28-,33-/m1/s1

Standard InChI Key:  LOAKYLZGEHLEMW-YTQLCDCXSA-N

Alternative Forms

1. Parent:

   

   ALA4647183

   ---

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: 707.62

Molecular Weight (Monoisotopic): 706.2298

AlogP: 4.37

#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: 6.33

CX LogD: 6.32

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.19

Np Likeness Score: -1.14

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