ID: ALA4848269

Max Phase: Preclinical

Molecular Formula: C41H56N4O3

Molecular Weight: 652.92

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2[nH]cc(CCn3nnc4c3C(C)(C)[C@@H]3CC[C@]5(C)[C@H](CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O)CC[C@]65C)[C@@]3(C)C4)c2c1

Standard InChI:  InChI=1S/C41H56N4O3/c1-36(2)16-18-41(35(46)47)19-17-39(6)28(29(41)22-36)10-12-33-38(5)23-31-34(37(3,4)32(38)13-15-40(33,39)7)45(44-43-31)20-14-25-24-42-30-11-9-26(48-8)21-27(25)30/h9-11,21,24,29,32-33,42H,12-20,22-23H2,1-8H3,(H,46,47)/t29-,32-,33+,38-,39+,40+,41-/m0/s1

Standard InChI Key:  MVMWIJMMJOGXPC-CXAHALKTSA-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: 652.92

Molecular Weight (Monoisotopic): 652.4352

AlogP: 8.91

#Rotatable Bonds: 5

Polar Surface Area: 93.03

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.67

CX Basic pKa: 0.64

CX LogP: 8.38

CX LogD: 5.71

Aromatic Rings: 3

Heavy Atoms: 48

QED Weighted: 0.27

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