SID124896672

ID: ALA1895209

Chembl Id: CHEMBL1895209

PubChem CID: 53315436

Max Phase: Preclinical

Molecular Formula: C27H36N6O2

Molecular Weight: 476.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC

Standard InChI:  InChI=1S/C27H36N6O2/c1-31-13-15-33(16-14-31)27-29-23-18-25(35-3)24(34-2)17-22(23)26(30-27)28-21-9-11-32(12-10-21)19-20-7-5-4-6-8-20/h4-8,17-18,21H,9-16,19H2,1-3H3,(H,28,29,30)

Standard InChI Key:  LDFAJFPHFKEJOI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1895209

   N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 476.63

Molecular Weight (Monoisotopic): 476.2900

AlogP: 3.48

#Rotatable Bonds: 7

Polar Surface Area: 65.99

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.74

CX LogP: 3.56

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.56

Np Likeness Score: -1.22

References

1. PubChem BioAssay data set, 

2. Srimongkolpithak N, Sundriyal S, Li F, Vedadi M, Fuchter MJ..  (2014)  Identification of 2,4-diamino-6,7-dimethoxyquinoline derivatives as G9a inhibitors†Electronic supplementary information (ESI) available. See DOI: 10.1039/c4md00274a.,  5  (12): [PMID:25750706] [10.1039/c4md00274a]

3. Sundriyal S, Chen PB, Lubin AS, Lueg GA, Li F, White AJP, Malmquist NA, Vedadi M, Scherf A, Fuchter MJ..  (2017)  Histone lysine methyltransferase structure activity relationships that allow for segregation of G9a inhibition and anti-Plasmodium activity.,  8  (5): [PMID:29308121] [10.1039/C7MD00052A]

4. Wang S, Yang H, Su M, Lian F, Cong Z, Wei R, Zhou Y, Li X, Zheng X, Li C, Fu X, Han X, Shi Q, Li C, Zhang N, Geng M, Liu H, Li J, Huang X, Wang J..  (2021)  5-Aminonaphthalene derivatives as selective nonnucleoside nuclear receptor binding SET domain-protein 2 (NSD2) inhibitors for the treatment of multiple myeloma.,  222  [PMID:34147909] [10.1016/j.ejmech.2021.113592]

5. Xia J, Li J, Tian L, Ren X, Liu C, Liang C..  (2022)  Targeting Enhancer of Zeste Homolog 2 for the Treatment of Hematological Malignancies and Solid Tumors: Candidate Structure-Activity Relationships Insights and Evolution Prospects.,  65  (10.0): [PMID:35531606] [10.1021/acs.jmedchem.2c00047]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays