ID: ALA1221827

Max Phase: Preclinical

Molecular Formula: C11H23N3O2S

Molecular Weight: 261.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C11H23N3O2S/c1-7(2)6-8(12)11(16)14-9(10(13)15)4-5-17-3/h7-9H,4-6,12H2,1-3H3,(H2,13,15)(H,14,16)/t8-,9-/m0/s1

Standard InChI Key:  FMHTVEOMIPKKJG-IUCAKERBSA-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: 261.39

Molecular Weight (Monoisotopic): 261.1511

AlogP: 0.08

#Rotatable Bonds: 8

Polar Surface Area: 98.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.88

CX Basic pKa: 8.13

CX LogP: -0.02

CX LogD: -0.82

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: -0.29

References

1. 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]

2. Misu R, Oishi S, Yamada A, Yamamura T, Matsuda F, Yamamoto K, Noguchi T, Ohno H, Okamura H, Ohkura S, Fujii N..  (2014)  Development of novel neurokinin 3 receptor (NK3R) selective agonists with resistance to proteolytic degradation.,  57  (20): [PMID:25247671] [10.1021/jm500771w]

Source

Source(1):

• Scientific Literature