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

ID: ALA4218177

Chembl Id: CHEMBL4218177

PubChem CID: 145969384

Max Phase: Preclinical

Molecular Formula: C25H26N6O2

Molecular Weight: 442.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(=O)NCCc2ccc(CNc3ccc4nc(N)nc(N)c4c3)cc2)c1

Standard InChI:  InChI=1S/C25H26N6O2/c1-33-20-4-2-3-18(13-20)24(32)28-12-11-16-5-7-17(8-6-16)15-29-19-9-10-22-21(14-19)23(26)31-25(27)30-22/h2-10,13-14,29H,11-12,15H2,1H3,(H,28,32)(H4,26,27,30,31)

Standard InChI Key:  ZKPHEJNFSKQXMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4218177

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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: 442.52

Molecular Weight (Monoisotopic): 442.2117

AlogP: 3.39

#Rotatable Bonds: 8

Polar Surface Area: 128.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.41

CX LogP: 3.17

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.18

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