ID: ALA4589814

Max Phase: Preclinical

Molecular Formula: C49H80N2O8

Molecular Weight: 825.19

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)CCCCCCCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)CCCC(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O

Standard InChI:  InChI=1S/C49H80N2O8/c1-33(42(56)57)51-39(52)18-15-13-11-9-10-12-14-16-31-50-43(58)49-29-27-44(2,3)32-35(49)34-21-22-37-46(6)25-24-38(59-41(55)20-17-19-40(53)54)45(4,5)36(46)23-26-48(37,8)47(34,7)28-30-49/h21,33,35-38H,9-20,22-32H2,1-8H3,(H,50,58)(H,51,52)(H,53,54)(H,56,57)/t33-,35-,36-,37+,38-,46-,47+,48+,49-/m0/s1

Standard InChI Key:  GHBAMJFMAMLXSJ-FZWTVQLWSA-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: 825.19

Molecular Weight (Monoisotopic): 824.5915

AlogP: 10.17

#Rotatable Bonds: 19

Polar Surface Area: 159.10

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.90

CX Basic pKa: 0.75

CX LogP: 9.30

CX LogD: 3.28

Aromatic Rings: 0

Heavy Atoms: 59

QED Weighted: 0.06

Np Likeness Score: 1.66

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