methyl [6-(3-cyclopropyl-5-methyl-1H-pyrazol-4-yl)-1H-indazol-4-yl]carbamate

ID: ALA4129737

Chembl Id: CHEMBL4129737

PubChem CID: 138109938

Max Phase: Preclinical

Molecular Formula: C16H17N5O2

Molecular Weight: 311.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1cc(-c2c(C3CC3)n[nH]c2C)cc2[nH]ncc12

Standard InChI:  InChI=1S/C16H17N5O2/c1-8-14(15(21-19-8)9-3-4-9)10-5-12(18-16(22)23-2)11-7-17-20-13(11)6-10/h5-7,9H,3-4H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)

Standard InChI Key:  QTYLFQMDDFBRTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4129737

   ---

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: 311.35

Molecular Weight (Monoisotopic): 311.1382

AlogP: 3.32

#Rotatable Bonds: 3

Polar Surface Area: 95.69

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.48

CX Basic pKa: 3.45

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.35

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