ID: ALA436353

Max Phase: Preclinical

Molecular Formula: C17H33N3O4

Molecular Weight: 343.47

Molecule Type: Protein

Representations

Synonyms (1): Leu-Val-Leu
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C17H33N3O4/c1-9(2)7-12(18)15(21)20-14(11(5)6)16(22)19-13(17(23)24)8-10(3)4/h9-14H,7-8,18H2,1-6H3,(H,19,22)(H,20,21)(H,23,24)/t12-,13-,14-/m0/s1

Standard InChI Key:  FPPCCQGECVKLDY-IHRRRGAJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 343.47

Molecular Weight (Monoisotopic): 343.2471

AlogP: 1.12

#Rotatable Bonds: 10

Polar Surface Area: 121.52

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.11

CX Basic pKa: 8.13

CX LogP: -0.52

CX LogD: -0.58

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: 0.28

References

1. Asao M, Iwamura H, Akamatsu M, Fujita T..  (1987)  Quantitative structure-activity relationships of the bitter thresholds of amino acids, peptides, and their derivatives.,  30  (10): [PMID:3656360] [10.1021/jm00393a031]

2. Van Zeebroeck G, Bonini BM, Versele M, Thevelein JM..  (2009)  Transport and signaling via the amino acid binding site of the yeast Gap1 amino acid transceptor.,  5  (1): [PMID:19060912] [10.1038/nchembio.132]

Source

Source(1):

• Scientific Literature