(1R,3R)-N3-[9-(4-methoxyphenyl)purin-2-yl]cyclopentane-1,3-diamine

ID: ALA4763614

Chembl Id: CHEMBL4763614

PubChem CID: 162661545

Max Phase: Preclinical

Molecular Formula: C17H20N6O

Molecular Weight: 324.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cnc3cnc(N[C@@H]4CC[C@@H](N)C4)nc32)cc1

Standard InChI:  InChI=1S/C17H20N6O/c1-24-14-6-4-13(5-7-14)23-10-20-15-9-19-17(22-16(15)23)21-12-3-2-11(18)8-12/h4-7,9-12H,2-3,8,18H2,1H3,(H,19,21,22)/t11-,12-/m1/s1

Standard InChI Key:  MSKNRILHKYZYNB-VXGBXAGGSA-N

Alternative Forms

1. Parent:

   

   ALA4763614

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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: 324.39

Molecular Weight (Monoisotopic): 324.1699

AlogP: 2.12

#Rotatable Bonds: 4

Polar Surface Area: 90.88

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.06

CX LogP: 1.37

CX LogD: -1.14

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: -0.92

References

1. Grädler U,Busch M,Leuthner B,Raba M,Burgdorf L,Lehmann M,Linde N,Esdar C.  (2020)  Biochemical, cellular and structural characterization of novel and selective ERK3 inhibitors.,  30  (22): [PMID:32927028] [10.1016/j.bmcl.2020.127551]

Source

Source(1):

• Scientific Literature