N-(4-(((2,4-Diaminoquinazolin-6-yl)amino)methyl)phenethyl)-3,4-dimethoxybenzamide

ID: ALA4210479

Chembl Id: CHEMBL4210479

PubChem CID: 141482991

Max Phase: Preclinical

Molecular Formula: C26H28N6O3

Molecular Weight: 472.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)cc1OC

Standard InChI:  InChI=1S/C26H28N6O3/c1-34-22-10-7-18(13-23(22)35-2)25(33)29-12-11-16-3-5-17(6-4-16)15-30-19-8-9-21-20(14-19)24(27)32-26(28)31-21/h3-10,13-14,30H,11-12,15H2,1-2H3,(H,29,33)(H4,27,28,31,32)

Standard InChI Key:  OQWXYIJGZBJBGH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4210479

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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: 472.55

Molecular Weight (Monoisotopic): 472.2223

AlogP: 3.40

#Rotatable Bonds: 9

Polar Surface Area: 137.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.71

CX LogP: 3.01

CX LogD: 2.71

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.98

References

1. Chen W, Huang Z, Wang W, Mao F, Guan L, Tang Y, Jiang H, Li J, Huang J, Jiang L, Zhu J..  (2017)  Discovery of new antimalarial agents: Second-generation dual inhibitors against FP-2 and PfDHFR via fragments assembely.,  25  (24): [PMID:29111368] [10.1016/j.bmc.2017.10.017]

Source

Source(1):

• Scientific Literature