ID: ALA1160439

Max Phase: Preclinical

Molecular Formula: C37H43N6O8P

Molecular Weight: 730.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)NC(c1ccc(C(N)N)cc1)P(=O)(Oc1ccccc1)Oc1ccccc1

Standard InChI:  InChI=1S/C37H43N6O8P/c1-24(40-34(45)26(3)42-37(47)49-23-27-13-7-4-8-14-27)33(44)41-25(2)35(46)43-36(29-21-19-28(20-22-29)32(38)39)52(48,50-30-15-9-5-10-16-30)51-31-17-11-6-12-18-31/h4-22,24-26,32,36H,23,38-39H2,1-3H3,(H,40,45)(H,41,44)(H,42,47)(H,43,46)/t24-,25+,26+,36?/m1/s1

Standard InChI Key:  CKKWTUXLFYKSFE-NYNCSHEVSA-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: 730.76

Molecular Weight (Monoisotopic): 730.2880

AlogP: 4.39

#Rotatable Bonds: 16

Polar Surface Area: 213.20

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.43

CX Basic pKa: 7.78

CX LogP: 3.79

CX LogD: 3.25

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: -0.04

References

1. Jackson DS, Fraser SA, Ni LM, Kam CM, Winkler U, Johnson DA, Froelich CJ, Hudig D, Powers JC..  (1998)  Synthesis and evaluation of diphenyl phosphonate esters as inhibitors of the trypsin-like granzymes A and K and mast cell tryptase.,  41  (13): [PMID:9632362] [10.1021/jm970543s]

Source

Source(1):

• Scientific Literature