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

ID: ALA5094376

Chembl Id: CHEMBL5094376

Cas Number: 421573-09-3

PubChem CID: 2905332

Max Phase: Preclinical

Molecular Formula: C15H13BrN2O

Molecular Weight: 317.19

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H13BrN2O/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:  ARSOKDMOVPQBQS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094376

   Mycobactin-IN-2

Molecule Features

Natural Product: No

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: 317.19

Molecular Weight (Monoisotopic): 316.0211

AlogP: 3.59

#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: 2.57

CX LogP: 3.66

CX LogD: 3.64

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -0.33

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