(S)-3-(difluoromethyl)-N-methyl-N-(8-methyl-5-(3-methyl-1H-indazol-6-yl)-1,2,3,4-tetrahydronaphthalen-1-yl)picolinamide

ID: ALA5283603

Chembl Id: CHEMBL5283603

Max Phase: Preclinical

Molecular Formula: C27H26F2N4O

Molecular Weight: 460.53

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ccc3c(C)n[nH]c3c2)c2c1[C@@H](N(C)C(=O)c1ncccc1C(F)F)CCC2

Standard InChI:  InChI=1S/C27H26F2N4O/c1-15-9-11-19(17-10-12-18-16(2)31-32-22(18)14-17)20-6-4-8-23(24(15)20)33(3)27(34)25-21(26(28)29)7-5-13-30-25/h5,7,9-14,23,26H,4,6,8H2,1-3H3,(H,31,32)/t23-/m0/s1

Standard InChI Key:  ZGVMLURVURNUQI-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA5283603

   ---

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: 460.53

Molecular Weight (Monoisotopic): 460.2075

AlogP: 6.33

#Rotatable Bonds: 4

Polar Surface Area: 61.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.67

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.88

References

1. Collie GW, Barlind L, Bazzaz S, Börjesson U, Dale IL, Disch JS, Habeshian S, Jetson R, Khurana P, Madin A, Michaelides IN, Peng L, Snijder A, Stubbs CJ..  (2022)  Discovery of a selective c-MET inhibitor with a novel binding mode.,  75  [PMID:35987508] [10.1016/j.bmcl.2022.128948]

Source

Source(1):

• Scientific Literature