ID: ALA2370475

Max Phase: Preclinical

Molecular Formula: C38H57N7O11

Molecular Weight: 787.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C38H57N7O11/c1-7-13-25(33(51)39-20-24-14-10-9-11-15-24)41-36(54)28-16-12-17-45(28)38(56)31(21(3)4)43-37(55)32(22(5)8-2)44-35(53)27(19-30(49)50)42-34(52)26(18-29(47)48)40-23(6)46/h9-11,14-15,21-22,25-28,31-32H,7-8,12-13,16-20H2,1-6H3,(H,39,51)(H,40,46)(H,41,54)(H,42,52)(H,43,55)(H,44,53)(H,47,48)(H,49,50)/t22-,25?,26-,27+,28-,31-,32-/m0/s1

Standard InChI Key:  SDJZZUWGQQRKKX-FFCWLMFUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 787.91

Molecular Weight (Monoisotopic): 787.4116

AlogP: 0.19

#Rotatable Bonds: 22

Polar Surface Area: 269.51

Molecular Species: ACID

HBA: 9

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.65

CX Basic pKa:

CX LogP: -0.13

CX LogD: -6.43

Aromatic Rings: 1

Heavy Atoms: 56

QED Weighted: 0.08

Np Likeness Score: -0.23

References

1. Leung D, Abbenante G, Fairlie DP..  (2000)  Protease inhibitors: current status and future prospects.,  43  (3): [PMID:10669559] [10.1021/jm990412m]

Source

Source(1):

• Scientific Literature