1-(4,4-Difluorocyclohexyl)-3-propyl-1H-indazole-5-carboxylicAcid

ID: ALA5173440

Chembl Id: CHEMBL5173440

PubChem CID: 168273954

Max Phase: Preclinical

Molecular Formula: C17H20F2N2O2

Molecular Weight: 322.36

Names and Identifiers

Canonical SMILES:  CCCc1nn(C2CCC(F)(F)CC2)c2ccc(C(=O)O)cc12

Standard InChI:  InChI=1S/C17H20F2N2O2/c1-2-3-14-13-10-11(16(22)23)4-5-15(13)21(20-14)12-6-8-17(18,19)9-7-12/h4-5,10,12H,2-3,6-9H2,1H3,(H,22,23)

Standard InChI Key:  VZYUSEDTFNUHSK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5173440

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 322.36

Molecular Weight (Monoisotopic): 322.1493

AlogP: 4.44

#Rotatable Bonds: 4

Polar Surface Area: 55.12

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.63

CX Basic pKa: 1.57

CX LogP: 3.64

CX LogD: 0.31

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -0.51

References

1. Heinrich T, Peterson C, Schneider R, Garg S, Schwarz D, Gunera J, Seshire A, Kötzner L, Schlesiger S, Musil D, Schilke H, Doerfel B, Diehl P, Böpple P, Lemos AR, Sousa PMF, Freire F, Bandeiras TM, Carswell E, Pearson N, Sirohi S, Hooker M, Trivier E, Broome R, Balsiger A, Crowden A, Dillon C, Wienke D..  (2022)  Optimization of TEAD P-Site Binding Fragment Hit into In Vivo Active Lead MSC-4106.,  65  (13.0): [PMID:35763499] [10.1021/acs.jmedchem.2c00403]

Source

Source(1):

• Scientific Literature