ID: ALA4591334

Max Phase: Preclinical

Molecular Formula: C44H70N2O8

Molecular Weight: 755.05

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C44H70N2O8/c1-27(36(51)52)46-33(47)12-11-23-45-37(53)44-21-19-38(2,3)24-29(44)28-13-14-31-41(8)17-16-32(54-35(50)26-39(4,5)25-34(48)49)40(6,7)30(41)15-18-43(31,10)42(28,9)20-22-44/h13,27,29-32H,11-12,14-26H2,1-10H3,(H,45,53)(H,46,47)(H,48,49)(H,51,52)/t27-,29-,30-,31+,32-,41-,42+,43+,44-/m0/s1

Standard InChI Key:  KKPXTEYVYLGWGW-FFTQRSPQSA-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: 755.05

Molecular Weight (Monoisotopic): 754.5132

AlogP: 8.08

#Rotatable Bonds: 12

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: 3.64

CX Basic pKa: 0.75

CX LogP: 6.78

CX LogD: 0.66

Aromatic Rings: 0

Heavy Atoms: 54

QED Weighted: 0.09

Np Likeness Score: 1.83

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