4-({(2S)-3-[4-(7-Fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl}amino)-2H-1-benzopyran-2-one

ID: ALA4536608

Chembl Id: CHEMBL4536608

PubChem CID: 155548113

Max Phase: Preclinical

Molecular Formula: C25H25FN4O3

Molecular Weight: 448.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(NC[C@H](O)CN2CCN(c3nccc4ccc(F)cc34)CC2)c2ccccc2o1

Standard InChI:  InChI=1S/C25H25FN4O3/c26-18-6-5-17-7-8-27-25(21(17)13-18)30-11-9-29(10-12-30)16-19(31)15-28-22-14-24(32)33-23-4-2-1-3-20(22)23/h1-8,13-14,19,28,31H,9-12,15-16H2/t19-/m0/s1

Standard InChI Key:  SJCCHHKLFODASY-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4536608

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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: 448.50

Molecular Weight (Monoisotopic): 448.1911

AlogP: 3.08

#Rotatable Bonds: 6

Polar Surface Area: 81.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.51

CX LogP: 2.46

CX LogD: 2.10

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.08

References

1. Magarò G, Prati F, Garofalo B, Corso G, Furlotti G, Apicella C, Mangano G, D'Atanasio N, Robinson D, Di Giorgio FP, Ombrato R..  (2019)  Virtual Screening Approach and Investigation of Structure-Activity Relationships To Discover Novel Bacterial Topoisomerase Inhibitors Targeting Gram-Positive and Gram-Negative Pathogens.,  62  (16): [PMID:31276392] [10.1021/acs.jmedchem.9b00394]

Source

Source(1):

• Scientific Literature