5-(2-iodoacetamido)pentanoic acid

ID: ALA3278661

Chembl Id: CHEMBL3278661

Cas Number: 63984-35-0

PubChem CID: 3080900

Max Phase: Preclinical

Molecular Formula: C7H12INO3

Molecular Weight: 285.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCCNC(=O)CI

Standard InChI:  InChI=1S/C7H12INO3/c8-5-6(10)9-4-2-1-3-7(11)12/h1-5H2,(H,9,10)(H,11,12)

Standard InChI Key:  PLSYLDNESMRITA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3278661

   Pentanoic acid, 5-((iodoacetyl)amino)-

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: 285.08

Molecular Weight (Monoisotopic): 284.9862

AlogP: 0.79

#Rotatable Bonds: 6

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.78

CX Basic pKa: ┄

CX LogP: 0.59

CX LogD: -2.68

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.43

Np Likeness Score: -0.15

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