2-Cyclohexyl-N-(1-isopropylpiperidin-4-yl)-7-methoxy-8-(3-(pyrrolidin-1-yl)propoxy)-2,3-dihydro-1H-benzo[e][1,4]-diazepin-5-amine

ID: ALA4539914

PubChem CID: 155550222

Max Phase: Preclinical

Molecular Formula: C31H51N5O2

Molecular Weight: 525.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCN1CCCC1)NC(C1CCCCC1)CN=C2NC1CCN(C(C)C)CC1

Standard InChI:  InChI=1S/C31H51N5O2/c1-23(2)36-17-12-25(13-18-36)33-31-26-20-29(37-3)30(38-19-9-16-35-14-7-8-15-35)21-27(26)34-28(22-32-31)24-10-5-4-6-11-24/h20-21,23-25,28,34H,4-19,22H2,1-3H3,(H,32,33)

Standard InChI Key:  KEEFTCVVUFHDAV-UHFFFAOYSA-N

Molfile:  

 
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 37 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4539914

   ---

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: 525.78

Molecular Weight (Monoisotopic): 525.4043

AlogP: 5.14

#Rotatable Bonds: 9

Polar Surface Area: 61.36

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.93

CX LogP: 3.84

CX LogD: -2.04

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -0.56

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