N-(4-(((2,4-Diaminoquinazolin-6-yl)amino)methyl)phenethyl)benzo[d][1,3]dioxole-5-carboxamide

ID: ALA4207961

Chembl Id: CHEMBL4207961

PubChem CID: 145970741

Max Phase: Preclinical

Molecular Formula: C25H24N6O3

Molecular Weight: 456.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc5c(c4)OCO5)cc3)ccc2n1

Standard InChI:  InChI=1S/C25H24N6O3/c26-23-19-12-18(6-7-20(19)30-25(27)31-23)29-13-16-3-1-15(2-4-16)9-10-28-24(32)17-5-8-21-22(11-17)34-14-33-21/h1-8,11-12,29H,9-10,13-14H2,(H,28,32)(H4,26,27,30,31)

Standard InChI Key:  RZEQSTAYIQIHAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4207961

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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: 456.51

Molecular Weight (Monoisotopic): 456.1910

AlogP: 3.11

#Rotatable Bonds: 7

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: 7.41

CX LogP: 2.95

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

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