ID: ALA4163389

Max Phase: Preclinical

Molecular Formula: C21H17N3O2S

Molecular Weight: 375.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H17N3O2S/c1-24-17-9-5-4-8-16(17)19(20(24)26)23-21(27)22-12-15-10-13-6-2-3-7-14(13)11-18(15)25/h2-11,25H,12H2,1H3,(H,22,27)/b23-19-

Standard InChI Key:  MZOQJWDNYAZPNA-NMWGTECJSA-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: 375.45

Molecular Weight (Monoisotopic): 375.1041

AlogP: 3.39

#Rotatable Bonds: 2

Polar Surface Area: 64.93

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.00

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.54

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.67

Np Likeness Score: -0.66

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