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

ID: ALA4579951

Chembl Id: CHEMBL4579951

PubChem CID: 135281262

Max Phase: Preclinical

Molecular Formula: C25H26ClN5O2

Molecular Weight: 463.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C25H26ClN5O2/c1-32-23-13-24(33-2)21(26)12-20(23)22-16-31-10-6-19(11-25(31)29-22)30-9-5-18(15-30)28-14-17-3-7-27-8-4-17/h3-4,6-8,10-13,16,18,28H,5,9,14-15H2,1-2H3/t18-/m0/s1

Standard InChI Key:  YDTCRGKEOJGNHD-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA4579951

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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: 463.97

Molecular Weight (Monoisotopic): 463.1775

AlogP: 4.44

#Rotatable Bonds: 7

Polar Surface Area: 63.92

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.72

CX LogP: 3.28

CX LogD: 1.94

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -1.48

References

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

Source

Source(1):

• Patent Bioactivity Data