ID: ALA2074596

Max Phase: Preclinical

Molecular Formula: C19H26N4O7

Molecular Weight: 422.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(=O)O

Standard InChI:  InChI=1S/C19H26N4O7/c20-15(17(24)22-11-3-5-16(22)18(25)26)4-1-2-10-21-19(27)30-12-13-6-8-14(9-7-13)23(28)29/h6-9,15-16H,1-5,10-12,20H2,(H,21,27)(H,25,26)/t15-,16-/m0/s1

Standard InChI Key:  GVGIRMXNFKCASG-HOTGVXAUSA-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: 422.44

Molecular Weight (Monoisotopic): 422.1801

AlogP: 1.39

#Rotatable Bonds: 10

Polar Surface Area: 165.10

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.77

CX Basic pKa: 8.43

CX LogP: -1.14

CX LogD: -1.17

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -0.56

References

1. Knütter I, Theis S, Hartrodt B, Born I, Brandsch M, Daniel H, Neubert K..  (2001)  A novel inhibitor of the mammalian peptide transporter PEPT1.,  40  (1): [PMID:11284702] [10.1021/bi0026371]

Source

Source(1):

• TP-search Transporter Database