ID: ALA4590416

Max Phase: Preclinical

Molecular Formula: C58H100N2O6

Molecular Weight: 921.45

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCCCCCCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

Standard InChI:  InChI=1S/C58H100N2O6/c1-11-12-13-14-15-16-20-23-26-29-49(62)66-47-33-34-55(8)45(54(47,6)7)32-35-57(10)46(55)31-30-43-44-41-53(4,5)36-38-58(44,39-37-56(43,57)9)52(65)59-40-27-24-21-18-17-19-22-25-28-48(61)60-50(42(2)3)51(63)64/h30,42,44-47,50H,11-29,31-41H2,1-10H3,(H,59,65)(H,60,61)(H,63,64)/t44-,45-,46+,47-,50-,55-,56+,57+,58-/m0/s1

Standard InChI Key:  GBLPTIBPBDQMHB-XIDXUPOQSA-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: 921.45

Molecular Weight (Monoisotopic): 920.7581

AlogP: 14.47

#Rotatable Bonds: 26

Polar Surface Area: 121.80

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.21

CX Basic pKa: 0.75

CX LogP: 14.62

CX LogD: 11.59

Aromatic Rings: 0

Heavy Atoms: 66

QED Weighted: 0.05

Np Likeness Score: 1.49

References

1. Medina-O'Donnell M, Rivas F, Reyes-Zurita FJ, Cano-Muñoz M, Martinez A, Lupiañez JA, Parra A..  (2019)  Oleanolic Acid Derivatives as Potential Inhibitors of HIV-1 Protease.,  82  (10): [PMID:31617361] [10.1021/acs.jnatprod.9b00649]

Source

Source(1):

• Scientific Literature