ID: ALA4874975

Max Phase: Preclinical

Molecular Formula: C40H54N4O2

Molecular Weight: 622.90

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C40H54N4O2/c1-24-14-18-40(35(45)46)20-19-38(6)28(33(40)25(24)2)12-13-32-37(5)22-30-34(36(3,4)31(37)15-17-39(32,38)7)44(43-42-30)21-16-26-23-41-29-11-9-8-10-27(26)29/h8-12,23-25,31-33,41H,13-22H2,1-7H3,(H,45,46)/t24-,25+,31+,32-,33+,37+,38-,39-,40+/m1/s1

Standard InChI Key:  CZTODLSQKDVKCS-CYOJNKNFSA-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: 622.90

Molecular Weight (Monoisotopic): 622.4247

AlogP: 8.76

#Rotatable Bonds: 4

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: 0.64

CX LogP: 8.52

CX LogD: 5.86

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.29

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