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(+/-)-trans-3-(4-iodophenyl)-2-(thiiran-2-yl)propanoic acid ID: ALA4173339
PubChem CID: 145949929
Max Phase: Preclinical
Molecular Formula: C11H11IO2S
Molecular Weight: 334.18
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)[C@@H](Cc1ccc(I)cc1)[C@H]1CS1
Standard InChI: InChI=1S/C11H11IO2S/c12-8-3-1-7(2-4-8)5-9(11(13)14)10-6-15-10/h1-4,9-10H,5-6H2,(H,13,14)/t9-,10+/m0/s1
Standard InChI Key: MTVXVQLVKDGYOV-VHSXEESVSA-N
Molfile:
RDKit 2D
16 17 0 0 0 0 0 0 0 0999 V2000
20.7682 -17.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7641 -16.6616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4697 -16.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0543 -16.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1795 -16.6545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4656 -15.4323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6388 -15.5531 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
19.2338 -16.2628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.4780 -17.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0501 -17.0702 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
21.4795 -18.7015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1884 -19.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8950 -18.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.8882 -17.8729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.1788 -17.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6053 -19.0983 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
2 4 1 0
3 5 2 0
3 6 1 0
4 7 1 0
8 7 1 0
4 8 1 0
1 9 1 0
4 10 1 6
9 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 9 1 0
13 16 1 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 334.18Molecular Weight (Monoisotopic): 333.9524AlogP: 2.65#Rotatable Bonds: 4Polar Surface Area: 37.30Molecular Species: ACIDHBA: 2HBD: 1#RO5 Violations: ┄HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.51CX Basic pKa: ┄CX LogP: 3.33CX LogD: -0.04Aromatic Rings: 1Heavy Atoms: 15QED Weighted: 0.68Np Likeness Score: -0.20
References 1. Testero SA, Granados C, Fernández D, Gallego P, Covaleda G, Reverter D, Vendrell J, Avilés FX, Pallarès I, Mobashery S.. (2017) Discovery of Mechanism-Based Inactivators for Human Pancreatic Carboxypeptidase A from a Focused Synthetic Library., 8 (10): [PMID:29057062 ] [10.1021/acsmedchemlett.7b00346 ]