ID: ALA3278649

Max Phase: Preclinical

Molecular Formula: C8H13IN2O4

Molecular Weight: 328.11

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C8H13IN2O4/c1-4(10-6(12)3-9)7(13)11-5(2)8(14)15/h4-5H,3H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)/t4-,5-/m1/s1

Standard InChI Key:  KBRHNNVSMOSLFC-RFZPGFLSSA-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: 328.11

Molecular Weight (Monoisotopic): 327.9920

AlogP: -0.48

#Rotatable Bonds: 5

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.21

CX Basic pKa:

CX LogP: -0.35

CX LogD: -3.79

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.47

Np Likeness Score: -0.26

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