4-Cyclohexyl-N-(1-isopropylpiperidin-4-yl)-8-methoxy-7-(3-(pyrrolidin-1-yl)propoxy)-3H-benzo[b][1,4]diazepin-2-amine

ID: ALA4537940

PubChem CID: 155549294

Max Phase: Preclinical

Molecular Formula: C31H49N5O2

Molecular Weight: 523.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCN1CCCC1)N=C(C1CCCCC1)CC(NC1CCN(C(C)C)CC1)=N2

Standard InChI:  InChI=1S/C31H49N5O2/c1-23(2)36-17-12-25(13-18-36)32-31-22-26(24-10-5-4-6-11-24)33-27-21-30(29(37-3)20-28(27)34-31)38-19-9-16-35-14-7-8-15-35/h20-21,23-25H,4-19,22H2,1-3H3,(H,32,34)

Standard InChI Key:  FPPVMKMKEYUJIZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4537940

   ---

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: 523.77

Molecular Weight (Monoisotopic): 523.3886

AlogP: 6.11

#Rotatable Bonds: 9

Polar Surface Area: 61.69

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.57

CX LogP: 4.86

CX LogD: 1.13

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: -0.83

References

1. Milite C, Feoli A, Horton JR, Rescigno D, Cipriano A, Pisapia V, Viviano M, Pepe G, Amendola G, Novellino E, Cosconati S, Cheng X, Castellano S, Sbardella G..  (2019)  Discovery of a Novel Chemotype of Histone Lysine Methyltransferase EHMT1/2 (GLP/G9a) Inhibitors: Rational Design, Synthesis, Biological Evaluation, and Co-crystal Structure.,  62  (5): [PMID:30753076] [10.1021/acs.jmedchem.8b02008]

Source

Source(1):

• Scientific Literature