SID144087340

ID: ALA3186763

Chembl Id: CHEMBL3186763

Max Phase: Preclinical

Molecular Formula: C19H21N5O3

Molecular Weight: 367.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C)/C(=N/c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)C1

Standard InChI:  InChI=1S/C19H21N5O3/c1-22-10-11-23(2)18(13-22)21-17-9-8-15(24(26)27)12-16(17)19(25)20-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)/b21-18+

Standard InChI Key:  DCAMTBFFNOHDAW-DYTRJAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3186763

   ---

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: 367.41

Molecular Weight (Monoisotopic): 367.1644

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 91.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.91

CX Basic pKa: 5.61

CX LogP: 2.38

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.58

References

1. PubChem BioAssay data set, 

2. Schroeder CE, Yao T, Sotsky J, Smith RA, Roy S, Chu YK, Guo H, Tower NA, Noah JW, McKellip S, Sosa M, Rasmussen L, Smith LH, White EL, Aubé J, Jonsson CB, Chung D, Golden JE..  (2014)  Development of (E)-2-((1,4-dimethylpiperazin-2-ylidene)amino)-5-nitro-N-phenylbenzamide, ML336: Novel 2-amidinophenylbenzamides as potent inhibitors of venezuelan equine encephalitis virus.,  57  (20): [PMID:25244572] [10.1021/jm501203v]

3. Plescia F, Maggio B, Daidone G, Raffa D..  (2021)  4-(3H)-quinazolinones N-3 substituted with a five membered heterocycle: A promising scaffold towards bioactive molecules.,  213  [PMID:33309162] [10.1016/j.ejmech.2020.113070]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays