ID: ALA3349389

Max Phase: Preclinical

Molecular Formula: C38H52N8O8

Molecular Weight: 748.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)[C@@H](N)Cc1ccccc1

Standard InChI:  InChI=1S/C38H52N8O8/c1-23(2)15-29(32(47)19-33(48)43-24(3)35(50)46-31(38(53)54-4)17-26-13-9-6-10-14-26)45-37(52)30(18-27-20-40-22-42-27)44-34(49)21-41-36(51)28(39)16-25-11-7-5-8-12-25/h5-14,20,22-24,28-32,47H,15-19,21,39H2,1-4H3,(H,40,42)(H,41,51)(H,43,48)(H,44,49)(H,45,52)(H,46,50)/t24-,28-,29-,30-,31-,32-/m0/s1

Standard InChI Key:  OHFBCDFWQFKELV-KNIQQNQGSA-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: 748.88

Molecular Weight (Monoisotopic): 748.3908

AlogP: -0.19

#Rotatable Bonds: 21

Polar Surface Area: 246.73

Molecular Species: NEUTRAL

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.68

CX Basic pKa: 7.71

CX LogP: -0.10

CX LogD: -0.63

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.07

Np Likeness Score: 0.17

References

1. Maibaum J, Rich DH..  (1988)  Inhibition of porcine pepsin by two substrate analogues containing statine. The effect of histidine at the P2 subsite on the inhibition of aspartic proteinases.,  31  (3): [PMID:3126296] [10.1021/jm00398a022]

Source

Source(1):

• Scientific Literature