N1-(2-(4-(1-benzylpiperidin-4-ylamino)-7-methoxyquinazolin-2-ylamino)ethyl)-N7-hydroxyheptanediamide

ID: ALA4294122

Chembl Id: CHEMBL4294122

PubChem CID: 145993977

Max Phase: Preclinical

Molecular Formula: C30H41N7O4

Molecular Weight: 563.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(NC3CCN(Cc4ccccc4)CC3)nc(NCCNC(=O)CCCCCC(=O)NO)nc2c1

Standard InChI:  InChI=1S/C30H41N7O4/c1-41-24-12-13-25-26(20-24)34-30(32-17-16-31-27(38)10-6-3-7-11-28(39)36-40)35-29(25)33-23-14-18-37(19-15-23)21-22-8-4-2-5-9-22/h2,4-5,8-9,12-13,20,23,40H,3,6-7,10-11,14-19,21H2,1H3,(H,31,38)(H,36,39)(H2,32,33,34,35)

Standard InChI Key:  AWFJKIGLLSWFNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4294122

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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: 563.70

Molecular Weight (Monoisotopic): 563.3220

AlogP: 3.70

#Rotatable Bonds: 15

Polar Surface Area: 140.74

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 8.50

CX LogP: 2.09

CX LogD: 1.12

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.11

Np Likeness Score: -1.06

References

1. Kargbo RB..  (2018)  Histone Deacetylase Inhibitors as Treatment for Targeting Multiple Components in Cancer Therapy.,  9  (3): [PMID:29541353] [10.1021/acsmedchemlett.8b00068]

2. Rabal O, San José-Enériz E, Agirre X, Sánchez-Arias JA, de Miguel I, Ordoñez R, Garate L, Miranda E, Sáez E, Vilas-Zornoza A, Pineda-Lucena A, Estella A, Zhang F, Wu W, Xu M, Prosper F, Oyarzabal J..  (2021)  Design and Synthesis of Novel Epigenetic Inhibitors Targeting Histone Deacetylases, DNA Methyltransferase 1, and Lysine Methyltransferase G9a with In Vivo Efficacy in Multiple Myeloma.,  64  (6.0): [PMID:33661013] [10.1021/acs.jmedchem.0c02255]

Source

Source(1):

• Scientific Literature