2-(5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenol

ID: ALA5079857

Chembl Id: CHEMBL5079857

Cas Number: 65840-95-1

PubChem CID: 4738346

Max Phase: Preclinical

Molecular Formula: C15H13ClN2O

Molecular Weight: 272.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Oc1ccccc1C1=NNC(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C15H13ClN2O/c16-11-7-5-10(6-8-11)13-9-14(18-17-13)12-3-1-2-4-15(12)19/h1-8,13,17,19H,9H2

Standard InChI Key:  BMOZIGVHPNPVGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5079857

   2-[5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenol

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 272.74

Molecular Weight (Monoisotopic): 272.0716

AlogP: 3.48

#Rotatable Bonds: 2

Polar Surface Area: 44.62

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.69

CX Basic pKa: 2.63

CX LogP: 3.49

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -0.47

References

1. Shyam M, Verma H, Bhattacharje G, Mukherjee P, Singh S, Kamilya S, Jalani P, Das S, Dasgupta A, Mondal A, Das AK, Singh A, Brucoli F, Bagnéris C, Dickman R, Basavanakatti VN, Naresh Babu P, Sankaran V, Dev A, Sinha BN, Bhakta S, Jayaprakash V..  (2022)  Mycobactin Analogues with Excellent Pharmacokinetic Profile Demonstrate Potent Antitubercular Specific Activity and Exceptional Efflux Pump Inhibition.,  65  (1.0): [PMID:34981940] [10.1021/acs.jmedchem.1c01349]

Source

Source(1):

• Scientific Literature