(R)-2-((S)-6-amino-2-(2-iodoacetamido)hexanamido)propanoic acid 2,2,2-trifluoroacetic acid

ID: ALA3278652

Chembl Id: CHEMBL3278652

PubChem CID: 90680373

Max Phase: Preclinical

Molecular Formula: C13H21F3IN3O6

Molecular Weight: 385.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CI)C(=O)O.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C11H20IN3O4.C2HF3O2/c1-7(11(18)19)14-10(17)8(4-2-3-5-13)15-9(16)6-12;3-2(4,5)1(6)7/h7-8H,2-6,13H2,1H3,(H,14,17)(H,15,16)(H,18,19);(H,6,7)/t7-,8+;/m1./s1

Standard InChI Key:  ABBLYGRFCBPQKA-WLYNEOFISA-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

Calculated Properties

Molecular Weight: 385.20

Molecular Weight (Monoisotopic): 385.0499

AlogP: -0.38

#Rotatable Bonds: 9

Polar Surface Area: 121.52

Molecular Species: ZWITTERION

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.06

CX Basic pKa: 10.17

CX LogP: -2.75

CX LogD: -2.75

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.25

Np Likeness Score: 0.27

References

1. Goodacre J, Jeffries L, Nayler JH, Ponsford RJ, Stirling I..  (1977)  Antibacterial halogenoacetyl derivatives of amino acids and simple peptides.,  20  (11): [PMID:335067] [10.1021/jm00221a015]

Source

Source(1):

• Scientific Literature