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

ID: ALA4569449

PubChem CID: 155560401

Max Phase: Preclinical

Molecular Formula: C31H45N5O2

Molecular Weight: 519.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCN1CCCC1)NC(c1ccccc1)CN=C2NC1CCN(C(C)C)CC1

Standard InChI:  InChI=1S/C31H45N5O2/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/h4-6,10-11,20-21,23,25,28,34H,7-9,12-19,22H2,1-3H3,(H,32,33)

Standard InChI Key:  XAEMTLINCDZKPF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.7921  -22.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3778  -24.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4569449

   ---

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: 519.73

Molecular Weight (Monoisotopic): 519.3573

AlogP: 4.94

#Rotatable Bonds: 9

Polar Surface Area: 61.36

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.88

CX LogP: 3.45

CX LogD: -2.36

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.46

Np Likeness Score: -0.64

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