SID24273715

ID: ALA1406781

Chembl Id: CHEMBL1406781

PubChem CID: 135419134

Max Phase: Preclinical

Molecular Formula: C23H19BrN2O3

Molecular Weight: 451.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(-c3ccccc3)c(-c3ccc(Br)cc3)[nH]2)cc(OC)c1O

Standard InChI:  InChI=1S/C23H19BrN2O3/c1-28-18-12-16(13-19(29-2)22(18)27)23-25-20(14-6-4-3-5-7-14)21(26-23)15-8-10-17(24)11-9-15/h3-13,27H,1-2H3,(H,25,26)

Standard InChI Key:  ISRGEWIJLLSRJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1406781

   ---

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: 451.32

Molecular Weight (Monoisotopic): 450.0579

AlogP: 5.90

#Rotatable Bonds: 5

Polar Surface Area: 67.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.08

CX Basic pKa: 4.88

CX LogP: 5.63

CX LogD: 5.62

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -0.40

References

1. PubChem BioAssay data set, 

2. Nuth M, Huang L, Saw YL, Schormann N, Chattopadhyay D, Ricciardi RP..  (2011)  Identification of inhibitors that block vaccinia virus infection by targeting the DNA synthesis processivity factor D4.,  54  (9): [PMID:21438571] [10.1021/jm101554k]

3. Wicht KJ, Combrinck JM, Smith PJ, Hunter R, Egan TJ..  (2017)  Identification and Mechanistic Evaluation of Hemozoin-Inhibiting Triarylimidazoles Active against Plasmodium falciparum.,  8  (2): [PMID:28197312] [10.1021/acsmedchemlett.6b00416]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays