ID: ALA4174467

Max Phase: Preclinical

Molecular Formula: C22H17N3O4S

Molecular Weight: 419.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CN1C(=O)/C(=N\C(=S)NCc2cc3ccccc3cc2O)c2ccccc21

Standard InChI:  InChI=1S/C22H17N3O4S/c26-18-10-14-6-2-1-5-13(14)9-15(18)11-23-22(30)24-20-16-7-3-4-8-17(16)25(21(20)29)12-19(27)28/h1-10,26H,11-12H2,(H,23,30)(H,27,28)/b24-20-

Standard InChI Key:  JAQXSISJHIGYFQ-GFMRDNFCSA-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: 419.46

Molecular Weight (Monoisotopic): 419.0940

AlogP: 2.84

#Rotatable Bonds: 4

Polar Surface Area: 102.23

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.69

CX Basic pKa:

CX LogP: 3.03

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -0.79

References

1. Manikandan A, Moharil P, Sathishkumar M, Muñoz-Garay C, Sivakumar A..  (2017)  Therapeutic investigations of novel indoxyl-based indolines: A drug target validation and Structure-Activity Relationship of angiotensin-converting enzyme inhibitors with cardiovascular regulation and thrombolytic potential.,  141  [PMID:29032034] [10.1016/j.ejmech.2017.09.076]

Source

Source(1):

• Scientific Literature