ID: ALA4585104

Max Phase: Preclinical

Molecular Formula: C40H65NO5

Molecular Weight: 639.96

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C40H65NO5/c1-9-13-33(44)46-31-18-19-37(6)29(36(31,4)5)17-20-39(8)30(37)16-15-27-28-26-35(2,3)21-23-40(28,24-22-38(27,39)7)34(45)41-25-12-10-11-14-32(42)43/h15,28-31H,9-14,16-26H2,1-8H3,(H,41,45)(H,42,43)/t28-,29-,30+,31-,37-,38+,39+,40-/m0/s1

Standard InChI Key:  UJUNQECUYWXYIL-HMXQJACTSA-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: 639.96

Molecular Weight (Monoisotopic): 639.4863

AlogP: 9.26

#Rotatable Bonds: 10

Polar Surface Area: 92.70

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.15

CX Basic pKa: 0.75

CX LogP: 8.49

CX LogD: 5.42

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.14

Np Likeness Score: 2.25

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