1'-(4-Methylbenzyl)-1H'-lup-2-eno-[2,3-d]-[1,2,3]-triazole-28-oic Acid

ID: ALA4852962

Chembl Id: CHEMBL4852962

PubChem CID: 164614517

Max Phase: Preclinical

Molecular Formula: C38H53N3O2

Molecular Weight: 583.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(C)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C38H53N3O2/c1-23(2)26-15-18-38(33(42)43)20-19-36(7)27(31(26)38)13-14-30-35(6)21-28-32(34(4,5)29(35)16-17-37(30,36)8)41(40-39-28)22-25-11-9-24(3)10-12-25/h9-12,26-27,29-31H,1,13-22H2,2-8H3,(H,42,43)/t26-,27+,29-,30+,31+,35-,36+,37+,38-/m0/s1

Standard InChI Key:  QLEBCOVCUASNNS-XNYJDTNRSA-N

Alternative Forms

1. Parent:

   

   ALA4852962

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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: 583.86

Molecular Weight (Monoisotopic): 583.4138

AlogP: 8.39

#Rotatable Bonds: 4

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.67

CX Basic pKa: 0.62

CX LogP: 8.71

CX LogD: 6.04

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.37

Np Likeness Score: 1.55

References

1. Stevaert A, Krasniqi B, Van Loy B, Nguyen T, Thomas J, Vandeput J, Jochmans D, Thiel V, Dijkman R, Dehaen W, Voet A, Naesens L..  (2021)  Betulonic Acid Derivatives Interfering with Human Coronavirus 229E Replication via the nsp15 Endoribonuclease.,  64  (9.0): [PMID:33877845] [10.1021/acs.jmedchem.0c02124]

Source

Source(1):

• Scientific Literature