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

ID: ALA4555239

Chembl Id: CHEMBL4555239

PubChem CID: 135334910

Max Phase: Preclinical

Molecular Formula: C26H26ClN5O4

Molecular Weight: 507.98

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H26ClN5O4/c1-35-24-13-25(36-2)22(27)12-21(24)23-16-31-10-8-20(11-26(31)29-23)30-9-7-18(15-30)28-14-17-3-5-19(6-4-17)32(33)34/h3-6,8,10-13,16,18,28H,7,9,14-15H2,1-2H3/t18-/m0/s1

Standard InChI Key:  ZTPNSAOCQFDAGF-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA4555239

   ---

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: 507.98

Molecular Weight (Monoisotopic): 507.1673

AlogP: 4.95

#Rotatable Bonds: 8

Polar Surface Area: 94.17

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.59

CX LogP: 4.44

CX LogD: 3.22

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.59

References

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

Source

Source(1):

• Patent Bioactivity Data