1'-(Benzo[d][1,3]dioxol-5-ylmethyl)-1H'-lup-2-eno-[2,3-d]-[1,2,3]-triazole-28-oic Acid

ID: ALA4848563

Chembl Id: CHEMBL4848563

PubChem CID: 164610497

Max Phase: Preclinical

Molecular Formula: C38H51N3O4

Molecular Weight: 613.84

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(Cc7ccc8c(c7)OCO8)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C38H51N3O4/c1-22(2)24-12-15-38(33(42)43)17-16-36(6)25(31(24)38)9-11-30-35(5)19-26-32(34(3,4)29(35)13-14-37(30,36)7)41(40-39-26)20-23-8-10-27-28(18-23)45-21-44-27/h8,10,18,24-25,29-31H,1,9,11-17,19-21H2,2-7H3,(H,42,43)/t24-,25+,29-,30+,31+,35-,36+,37+,38-/m0/s1

Standard InChI Key:  GZGPIZOPBXKNIX-FKXKQTFOSA-N

Alternative Forms

1. Parent:

   

   ALA4848563

   ---

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: 613.84

Molecular Weight (Monoisotopic): 613.3880

AlogP: 7.81

#Rotatable Bonds: 4

Polar Surface Area: 86.47

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.67

CX Basic pKa: 0.62

CX LogP: 7.82

CX LogD: 5.15

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.35

Np Likeness Score: 1.56

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