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

ID: ALA4213904

Chembl Id: CHEMBL4213904

PubChem CID: 141482997

Max Phase: Preclinical

Molecular Formula: C24H23N7O3

Molecular Weight: 457.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc([N+](=O)[O-])cc4)cc3)ccc2n1

Standard InChI:  InChI=1S/C24H23N7O3/c25-22-20-13-18(7-10-21(20)29-24(26)30-22)28-14-16-3-1-15(2-4-16)11-12-27-23(32)17-5-8-19(9-6-17)31(33)34/h1-10,13,28H,11-12,14H2,(H,27,32)(H4,25,26,29,30)

Standard InChI Key:  NRZDHPATDCAABX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4213904

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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: 457.49

Molecular Weight (Monoisotopic): 457.1862

AlogP: 3.29

#Rotatable Bonds: 8

Polar Surface Area: 162.09

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.70

CX Basic pKa: 7.41

CX LogP: 3.27

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.32

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