ID: ALA4589326

Max Phase: Preclinical

Molecular Formula: C44H62N2O8

Molecular Weight: 746.99

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(C)CC[C@]2(C(=O)NCCCC(=O)NCC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C44H62N2O8/c1-39(2)20-22-44(38(53)45-24-10-13-34(47)46-26-35(48)49)23-21-42(6)29(30(44)25-39)14-15-32-41(5)18-17-33(40(3,4)31(41)16-19-43(32,42)7)54-37(52)28-12-9-8-11-27(28)36(50)51/h8-9,11-12,14,30-33H,10,13,15-26H2,1-7H3,(H,45,53)(H,46,47)(H,48,49)(H,50,51)/t30-,31-,32+,33-,41-,42+,43+,44-/m0/s1

Standard InChI Key:  WDGZNKZPSTVRAE-IWJPBDGBSA-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: 746.99

Molecular Weight (Monoisotopic): 746.4506

AlogP: 7.81

#Rotatable Bonds: 10

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: 2.98

CX Basic pKa: 0.75

CX LogP: 7.06

CX LogD: 0.28

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.11

Np Likeness Score: 1.67

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