ID: ALA1161308

Max Phase: Preclinical

Molecular Formula: C20H28N4O8S

Molecular Weight: 484.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  NOC(=O)CC[C@H](N)C(S)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C20H28N4O8S/c21-12(6-9-16(27)32-22)17(33)19(29)24-14(10-11-4-2-1-3-5-11)18(28)23-13(20(30)31)7-8-15(25)26/h1-5,12-14,17,33H,6-10,21-22H2,(H,23,28)(H,24,29)(H,25,26)(H,30,31)/t12-,13-,14+,17?/m0/s1

Standard InChI Key:  AYYZOTZKOLYQBT-NRMMMPIQSA-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: 484.53

Molecular Weight (Monoisotopic): 484.1628

AlogP: -1.03

#Rotatable Bonds: 14

Polar Surface Area: 211.14

Molecular Species: ZWITTERION

HBA: 9

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.42

CX Basic pKa: 9.56

CX LogP: -3.37

CX LogD: -6.23

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.13

Np Likeness Score: 0.28

References

1. Martin L, Cornille F, Turcaud S, Meudal H, Roques BP, Fournié-Zaluski MC..  (1999)  Metallopeptidase inhibitors of tetanus toxin: A combinatorial approach.,  42  (3): [PMID:9986722] [10.1021/jm981066w]

Source

Source(1):

• Scientific Literature