ID: ALA4865974

Max Phase: Preclinical

Molecular Formula: C40H54N4O2

Molecular Weight: 622.90

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(CCc7c[nH]c8ccccc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C40H54N4O2/c1-35(2)17-19-40(34(45)46)20-18-38(6)27(28(40)22-35)12-13-32-37(5)23-30-33(36(3,4)31(37)14-16-39(32,38)7)44(43-42-30)21-15-25-24-41-29-11-9-8-10-26(25)29/h8-12,24,28,31-32,41H,13-23H2,1-7H3,(H,45,46)/t28-,31-,32+,37-,38+,39+,40-/m0/s1

Standard InChI Key:  MFELGXXVSHQQHD-CTRMNHBPSA-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: 8.90

#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: 8.54

CX LogD: 5.87

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.28

Np Likeness Score: 1.70

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