ID: ALA4849422

Max Phase: Preclinical

Molecular Formula: C39H52N4O2

Molecular Weight: 608.87

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(Cc7ccc8cc[nH]c8c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C39H52N4O2/c1-34(2)15-17-39(33(44)45)18-16-37(6)26(27(39)21-34)10-11-31-36(5)22-29-32(35(3,4)30(36)12-14-38(31,37)7)43(42-41-29)23-24-8-9-25-13-19-40-28(25)20-24/h8-10,13,19-20,27,30-31,40H,11-12,14-18,21-23H2,1-7H3,(H,44,45)/t27-,30-,31+,36-,37+,38+,39-/m0/s1

Standard InChI Key:  ZBIKZWWARRAAKU-JDMHCBMBSA-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: 608.87

Molecular Weight (Monoisotopic): 608.4090

AlogP: 8.71

#Rotatable Bonds: 3

Polar Surface Area: 83.80

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.67

CX Basic pKa: 0.62

CX LogP: 8.25

CX LogD: 5.58

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.29

Np Likeness Score: 1.66

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