6-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-3-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]-1H-indazole

ID: ALA4125807

Chembl Id: CHEMBL4125807

PubChem CID: 145961435

Max Phase: Preclinical

Molecular Formula: C24H27N7

Molecular Weight: 413.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1[nH]nc(C2CC2)c1-c1ccc2c(-c3ccc(N4CCN(C)CC4)nc3)n[nH]c2c1

Standard InChI:  InChI=1S/C24H27N7/c1-15-22(24(29-26-15)16-3-4-16)17-5-7-19-20(13-17)27-28-23(19)18-6-8-21(25-14-18)31-11-9-30(2)10-12-31/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,26,29)(H,27,28)

Standard InChI Key:  NXHNLSWERKMWLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4125807

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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: 413.53

Molecular Weight (Monoisotopic): 413.2328

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 76.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.49

CX Basic pKa: 7.45

CX LogP: 3.72

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -1.38

References

1. Fukuda T, Goto R, Kiho T, Ueda K, Muramatsu S, Hashimoto M, Aki A, Watanabe K, Tanaka N..  (2017)  Discovery of DS28120313 as a potent orally active hepcidin production inhibitor: Design and optimization of novel 4,6-disubstituted indazole derivatives.,  27  (23): [PMID:29079471] [10.1016/j.bmcl.2017.10.031]

Source

Source(1):

• Scientific Literature