ID: ALA379332

Max Phase: Preclinical

Molecular Formula: C12H26N4O3

Molecular Weight: 274.36

Molecule Type: Small molecule

Representations

Synonyms (1): Lys-Lys
Synonyms from Alternative Forms(1):

Canonical SMILES:  NCCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O

Standard InChI:  InChI=1S/C12H26N4O3/c13-7-3-1-5-9(15)11(17)16-10(12(18)19)6-2-4-8-14/h9-10H,1-8,13-15H2,(H,16,17)(H,18,19)/t9-,10-/m0/s1

Standard InChI Key:  NVGBPTNZLWRQSY-UWVGGRQHSA-N

Molecule Features

Natural Product: Yes

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: 274.36

Molecular Weight (Monoisotopic): 274.2005

AlogP: -0.86

#Rotatable Bonds: 11

Polar Surface Area: 144.46

Molecular Species: ZWITTERION

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.85

CX Basic pKa: 10.51

CX LogP: -3.97

CX LogD: -7.11

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.31

Np Likeness Score: 0.65

References

1. Vig BS, Stouch TR, Timoszyk JK, Quan Y, Wall DA, Smith RL, Faria TN..  (2006)  Human PEPT1 pharmacophore distinguishes between dipeptide transport and binding.,  49  (12): [PMID:16759105] [10.1021/jm0511029]

2. Terada T, Sawada K, Irie M, Saito H, Hashimoto Y, Inui K..  (2000)  Structural requirements for determining the substrate affinity of peptide transporters PEPT1 and PEPT2.,  440  (1): [PMID:11007306] [10.1007/s004240000339]

Source

Source(2):

• Scientific Literature
• TP-search Transporter Database