3-(4,4-Diamino-but-3-enylsulfanyl)-2-mercaptomethyl-propionic acid

ID: ALA150332

Chembl Id: CHEMBL150332

Max Phase: Preclinical

Molecular Formula: C8H16N2O2S2

Molecular Weight: 236.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(N)=CCCSCC(CS)C(=O)O

Standard InChI:  InChI=1S/C8H16N2O2S2/c9-7(10)2-1-3-14-5-6(4-13)8(11)12/h2,6,13H,1,3-5,9-10H2,(H,11,12)

Standard InChI Key:  CCERQBAQGHKARC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA150332

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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

Calculated Properties

Molecular Weight: 236.36

Molecular Weight (Monoisotopic): 236.0653

AlogP: 0.50

#Rotatable Bonds: 7

Polar Surface Area: 89.34

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -1.14

CX Basic pKa: 6.11

CX LogP: -1.09

CX LogD: -2.20

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.38

Np Likeness Score: 0.51

References

1. Barrow JC, Nantermet PG, Stauffer SR, Ngo PL, Steinbeiser MA, Mao SS, Carroll SS, Bailey C, Colussi D, Bosserman M, Burlein C, Cook JJ, Sitko G, Tiller PR, Miller-Stein CM, Rose M, McMasters DR, Vacca JP, Selnick HG..  (2003)  Synthesis and evaluation of imidazole acetic acid inhibitors of activated thrombin-activatable fibrinolysis inhibitor as novel antithrombotics.,  46  (25): [PMID:14640538] [10.1021/jm034141y]

Source

Source(1):

• Scientific Literature