ID: ALA4867655

Max Phase: Preclinical

Molecular Formula: C39H52N4O2

Molecular Weight: 608.87

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(Cc7cccc8[nH]ccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@H]12

Standard InChI:  InChI=1S/C39H52N4O2/c1-23-13-17-39(34(44)45)19-18-37(6)27(32(39)24(23)2)11-12-31-36(5)21-29-33(35(3,4)30(36)14-16-38(31,37)7)43(42-41-29)22-25-9-8-10-28-26(25)15-20-40-28/h8-11,15,20,23-24,30-32,40H,12-14,16-19,21-22H2,1-7H3,(H,44,45)/t23-,24+,30+,31-,32+,36+,37-,38-,39+/m1/s1

Standard InChI Key:  OZXMJUSGUUBKJM-KODZDQQCSA-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: 8.56

#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: 8.23

CX LogD: 5.57

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.29

Np Likeness Score: 1.62

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