2-hydroxy-3-iodo-5-(propylthio)-4-(1H-pyrrol-1-yl)benzoic acid

ID: ALA4168439

Chembl Id: CHEMBL4168439

PubChem CID: 133082031

Max Phase: Preclinical

Molecular Formula: C14H14INO3S

Molecular Weight: 403.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCSc1cc(C(=O)O)c(O)c(I)c1-n1cccc1

Standard InChI:  InChI=1S/C14H14INO3S/c1-2-7-20-10-8-9(14(18)19)13(17)11(15)12(10)16-5-3-4-6-16/h3-6,8,17H,2,7H2,1H3,(H,18,19)

Standard InChI Key:  IUCGBTPKFYQLQH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4168439

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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: 403.24

Molecular Weight (Monoisotopic): 402.9739

AlogP: 3.99

#Rotatable Bonds: 5

Polar Surface Area: 62.46

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.12

CX Basic pKa: ┄

CX LogP: 5.27

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.59

Np Likeness Score: -0.83

References

1. Baud MGJ, Bauer MR, Verduci L, Dingler FA, Patel KJ, Horil Roy D, Joerger AC, Fersht AR..  (2018)  Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines.,  152  [PMID:29702446] [10.1016/j.ejmech.2018.04.035]

Source

Source(1):

• Scientific Literature