N4-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-N2-(3-(piperidin-1-yl)propyl)quinazoline-2,4-diamine

ID: ALA5175171

PubChem CID: 168272031

Max Phase: Preclinical

Molecular Formula: C30H42N6O2

Molecular Weight: 518.71

Names and Identifiers

Canonical SMILES:  COc1cc2nc(NCCCN3CCCCC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC

Standard InChI:  InChI=1S/C30H42N6O2/c1-37-27-20-25-26(21-28(27)38-2)33-30(31-14-9-17-35-15-7-4-8-16-35)34-29(25)32-24-12-18-36(19-13-24)22-23-10-5-3-6-11-23/h3,5-6,10-11,20-21,24H,4,7-9,12-19,22H2,1-2H3,(H2,31,32,33,34)

Standard InChI Key:  SKAXHFHMJFPVDU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.0706   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 32  1  0
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 36 35  1  0
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 38 37  1  0
 31 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5175171

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 518.71

Molecular Weight (Monoisotopic): 518.3369

AlogP: 5.01

#Rotatable Bonds: 11

Polar Surface Area: 74.78

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.27

CX LogP: 4.01

CX LogD: 0.80

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.34

Np Likeness Score: -1.20

References

1. Menna M, Fiorentino F, Marrocco B, Lucidi A, Tomassi S, Cilli D, Romanenghi M, Cassandri M, Pomella S, Pezzella M, Del Bufalo D, Zeya Ansari MS, Tomašević N, Mladenović M, Viviano M, Sbardella G, Rota R, Trisciuoglio D, Minucci S, Mattevi A, Rotili D, Mai A..  (2022)  Novel non-covalent LSD1 inhibitors endowed with anticancer effects in leukemia and solid tumor cellular models.,  237  [PMID:35525212] [10.1016/j.ejmech.2022.114410]

Source

Source(1):

• Scientific Literature