ID: ALA4857714

Max Phase: Preclinical

Molecular Formula: C37H50ClN3O2

Molecular Weight: 604.28

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(Cc7ccc(Cl)cc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C37H50ClN3O2/c1-32(2)16-18-37(31(42)43)19-17-35(6)25(26(37)20-32)12-13-29-34(5)21-27-30(33(3,4)28(34)14-15-36(29,35)7)41(40-39-27)22-23-8-10-24(38)11-9-23/h8-12,26,28-29H,13-22H2,1-7H3,(H,42,43)/t26-,28-,29+,34-,35+,36+,37-/m0/s1

Standard InChI Key:  WMFPXSAAFKGDEW-JKSHRDJASA-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: 604.28

Molecular Weight (Monoisotopic): 603.3592

AlogP: 8.88

#Rotatable Bonds: 3

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: 8.75

CX LogD: 6.08

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.36

Np Likeness Score: 1.64

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