methyl 1-(3-(((2,4-diaminopteridin-6-yl)methyl)amino)benzoyl)piperidine-4-carboxylate

ID: ALA5170968

Chembl Id: CHEMBL5170968

PubChem CID: 168268879

Max Phase: Preclinical

Molecular Formula: C21H24N8O3

Molecular Weight: 436.48

Names and Identifiers

Canonical SMILES:  COC(=O)C1CCN(C(=O)c2cccc(NCc3cnc4nc(N)nc(N)c4n3)c2)CC1

Standard InChI:  InChI=1S/C21H24N8O3/c1-32-20(31)12-5-7-29(8-6-12)19(30)13-3-2-4-14(9-13)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-4,9,11-12,24H,5-8,10H2,1H3,(H4,22,23,25,27,28)

Standard InChI Key:  WZBPRUPXHZYYIT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170968

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 436.48

Molecular Weight (Monoisotopic): 436.1971

AlogP: 1.22

#Rotatable Bonds: 5

Polar Surface Area: 162.24

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.11

CX LogP: 0.11

CX LogD: 0.11

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -1.17

References

1. Pöhner I, Quotadamo A, Panecka-Hofman J, Luciani R, Santucci M, Linciano P, Landi G, Di Pisa F, Dello Iacono L, Pozzi C, Mangani S, Gul S, Witt G, Ellinger B, Kuzikov M, Santarem N, Cordeiro-da-Silva A, Costi MP, Venturelli A, Wade RC..  (2022)  Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1.,  65  (13.0): [PMID:35675511] [10.1021/acs.jmedchem.2c00232]

Source

Source(1):

• Scientific Literature