(S)-1-(2-(5-chloro-2,4-dimethoxyphenyl)imidazo[1,2-a]pyridin-7-yl)-N-(4-(trifluoromethyl)benzyl)pyrrolidin-3-amine

ID: ALA4571602

Chembl Id: CHEMBL4571602

PubChem CID: 135335011

Max Phase: Preclinical

Molecular Formula: C27H26ClF3N4O2

Molecular Weight: 530.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(C(F)(F)F)cc5)C4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C27H26ClF3N4O2/c1-36-24-13-25(37-2)22(28)12-21(24)23-16-35-10-8-20(11-26(35)33-23)34-9-7-19(15-34)32-14-17-3-5-18(6-4-17)27(29,30)31/h3-6,8,10-13,16,19,32H,7,9,14-15H2,1-2H3/t19-/m0/s1

Standard InChI Key:  CJBLRIUWEILRTC-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4571602

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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: 530.98

Molecular Weight (Monoisotopic): 530.1696

AlogP: 6.06

#Rotatable Bonds: 7

Polar Surface Area: 51.03

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.92

CX LogP: 5.38

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.52

References

1.  (2018)  Bicyclic compound and use thereof for inhibiting suv39h2, 

Source

Source(1):

• Patent Bioactivity Data