ID: ALA4849866

Max Phase: Preclinical

Molecular Formula: C40H56N4O

Molecular Weight: 608.92

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(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C40H56N4O/c1-25(2)27-14-18-40(24-45)20-19-38(6)29(34(27)40)12-13-33-37(5)22-31-35(36(3,4)32(37)15-17-39(33,38)7)44(43-42-31)21-16-26-23-41-30-11-9-8-10-28(26)30/h8-11,23,27,29,32-34,41,45H,1,12-22,24H2,2-7H3/t27-,29+,32-,33+,34+,37-,38+,39+,40+/m0/s1

Standard InChI Key:  HUUQEZPUQHVMOU-ZIWDJFEISA-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: 608.92

Molecular Weight (Monoisotopic): 608.4454

AlogP: 8.67

#Rotatable Bonds: 5

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: 0.65

CX LogP: 8.11

CX LogD: 8.11

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.28

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