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

ID: ALA3278654

Chembl Id: CHEMBL3278654

PubChem CID: 90680377

Max Phase: Preclinical

Molecular Formula: C16H26F3IN4O7

Molecular Weight: 456.28

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C14H25IN4O5.C2HF3O2/c1-8(12(21)18-9(2)14(23)24)17-13(22)10(5-3-4-6-16)19-11(20)7-15;3-2(4,5)1(6)7/h8-10H,3-7,16H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)(H,23,24);(H,6,7)/t8-,9-,10+;/m1./s1

Standard InChI Key:  PCUAYQQPWJIGRV-RIHXGJNQSA-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: 456.28

Molecular Weight (Monoisotopic): 456.0870

AlogP: -0.87

#Rotatable Bonds: 11

Polar Surface Area: 150.62

Molecular Species: ZWITTERION

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.74

CX Basic pKa: 10.17

CX LogP: -3.28

CX LogD: -3.28

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.15

Np Likeness Score: 0.17

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