(R)-4-isopropyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-2-(pyrimidin-5-yl)-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

ID: ALA4571618

PubChem CID: 155562643

Max Phase: Preclinical

Molecular Formula: C30H35F3N6O

Molecular Weight: 552.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21

Standard InChI:  InChI=1S/C30H35F3N6O/c1-20(2)28-18-39(26-14-34-19-35-15-26)17-23-12-22(4-5-27(23)28)29(40)36-25-11-21(10-24(13-25)30(31,32)33)16-38-8-6-37(3)7-9-38/h4-5,10-15,19-20,28H,6-9,16-18H2,1-3H3,(H,36,40)/t28-/m1/s1

Standard InChI Key:  NOVCCZLKNWAHGH-MUUNZHRXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4571618

   ---

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: 552.65

Molecular Weight (Monoisotopic): 552.2824

AlogP: 5.25

#Rotatable Bonds: 6

Polar Surface Area: 64.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.65

CX LogP: 4.78

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.45

Np Likeness Score: -1.16

References

1. Wang Z, Bian H, Bartual SG, Du W, Luo J, Zhao H, Zhang S, Mo C, Zhou Y, Xu Y, Tu Z, Ren X, Lu X, Brekken RA, Yao L, Bullock AN, Su J, Ding K..  (2016)  Structure-Based Design of Tetrahydroisoquinoline-7-carboxamides as Selective Discoidin Domain Receptor 1 (DDR1) Inhibitors.,  59  (12): [PMID:27219676] [10.1021/acs.jmedchem.6b00140]

Source

Source(1):

• Scientific Literature