ID: ALA5268156

Max Phase: Preclinical

Molecular Formula: C53H76N6O11

Molecular Weight: 973.22

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)[C@@H](C)O)C(=O)NCCc1ccc(Oc2ccc(O)cc2)cc1

Standard InChI:  InChI=1S/C53H76N6O11/c1-36(2)33-43(50(65)55-32-31-38-23-27-41(28-24-38)70-42-29-25-40(61)26-30-42)57-52(67)49(37(3)60)59-48(64)22-18-13-11-9-7-5-4-6-8-10-12-17-21-47(63)56-44(35-46(54)62)51(66)58-45(53(68)69)34-39-19-15-14-16-20-39/h14-16,19-20,23-30,36-37,43-45,49,60-61H,4-13,17-18,21-22,31-35H2,1-3H3,(H2,54,62)(H,55,65)(H,56,63)(H,57,67)(H,58,66)(H,59,64)(H,68,69)/t37-,43+,44+,45+,49+/m1/s1

Standard InChI Key:  CIPSIUCVYRUWLT-GXLVEBBQSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 973.22

Molecular Weight (Monoisotopic): 972.5572

AlogP: 5.87

#Rotatable Bonds: 35

Polar Surface Area: 275.58

Molecular Species: ACID

HBA: 10

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.79

CX Basic pKa:

CX LogP: 6.25

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 70

QED Weighted: 0.03

Np Likeness Score: 0.09

References

1. Ghosh AK, Osswald HL, Prato G..  (2016)  Recent Progress in the Development of HIV-1 Protease Inhibitors for the Treatment of HIV/AIDS.,  59  (11): [PMID:26799988] [10.1021/acs.jmedchem.5b01697]

Source

Source(1):

• Scientific Literature