ID: ALA19352

Max Phase: Preclinical

Molecular Formula: C26H37N5NaO7P

Molecular Weight: 563.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O.[Na+]

Standard InChI:  InChI=1S/C26H38N5O7P.Na/c1-17(2)12-22(26(35)36)30-23(14-18-6-4-3-5-7-18)31-39(37,38)16-29-24(33)15-28-25(34)21(27)13-19-8-10-20(32)11-9-19;/h3-11,17,21-23,30,32H,12-16,27H2,1-2H3,(H,28,34)(H,29,33)(H,35,36)(H2,31,37,38);/q;+1/p-1

Standard InChI Key:  KRPQYVYWPGKJPK-UHFFFAOYSA-M

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: 563.59

Molecular Weight (Monoisotopic): 563.2509

AlogP: 0.88

#Rotatable Bonds: 16

Polar Surface Area: 203.11

Molecular Species: ZWITTERION

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 1.83

CX Basic pKa: 9.81

CX LogP: -5.18

CX LogD: -4.44

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: 0.13

References

1. Elliott RL, Marks N, Berg MJ, Portoghese PS..  (1985)  Synthesis and biological evaluation of phosphonamidate peptide inhibitors of enkephalinase and angiotensin-converting enzyme.,  28  (9): [PMID:2993614] [10.1021/jm00147a015]

Source

Source(1):

• Scientific Literature