ID: ALA4877771

Max Phase: Preclinical

Molecular Formula: C39H54N4O

Molecular Weight: 594.89

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(Cc7ccc8cc[nH]c8c7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C39H54N4O/c1-24(2)27-12-16-39(23-44)18-17-37(6)28(33(27)39)10-11-32-36(5)21-30-34(35(3,4)31(36)13-15-38(32,37)7)43(42-41-30)22-25-8-9-26-14-19-40-29(26)20-25/h8-9,14,19-20,27-28,31-33,40,44H,1,10-13,15-18,21-23H2,2-7H3/t27-,28+,31-,32+,33+,36-,37+,38+,39+/m0/s1

Standard InChI Key:  JCWOBIINIIIZTD-MBSHBNTHSA-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: 594.89

Molecular Weight (Monoisotopic): 594.4298

AlogP: 8.47

#Rotatable Bonds: 4

Polar Surface Area: 66.73

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.62

CX LogP: 7.82

CX LogD: 7.82

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.30

Np Likeness Score: 1.60

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