ID: ALA4856691

Max Phase: Preclinical

Molecular Formula: C37H52FN3O

Molecular Weight: 573.84

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C37H52FN3O/c1-23(2)26-14-17-37(22-42)19-18-35(6)27(31(26)37)12-13-30-34(5)20-28-32(33(3,4)29(34)15-16-36(30,35)7)41(40-39-28)21-24-8-10-25(38)11-9-24/h8-11,26-27,29-31,42H,1,12-22H2,2-7H3/t26-,27+,29-,30+,31+,34-,35+,36+,37+/m0/s1

Standard InChI Key:  BUFNTXCDXLYZPM-PIJVCFPOSA-N

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

Properties

Molecular Weight: 573.84

Molecular Weight (Monoisotopic): 573.4094

AlogP: 8.13

#Rotatable Bonds: 4

Polar Surface Area: 50.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.62

CX LogP: 7.86

CX LogD: 7.86

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.38

Np Likeness Score: 1.52

References

1. Wang R, Li Y, Hu H, Persoons L, Daelemans D, De Jonghe S, Luyten W, Krasniqi B, Dehaen W..  (2021)  Antibacterial and antitumoral properties of 1,2,3-triazolo fused triterpenes and their mechanism of inhibiting the proliferation of HL-60 cells.,  224  [PMID:34352711] [10.1016/j.ejmech.2021.113727]

Source

Source(1):

• Scientific Literature