(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

ID: ALA5270968

Chembl Id: CHEMBL5270968

Max Phase: Preclinical

Molecular Formula: C13H20N2O4

Molecular Weight: 268.31

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)C2C(C(=O)O)[C@@H]3CC[C@@H]2O3)CC1

Standard InChI:  InChI=1S/C13H20N2O4/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(19-8)11(10)13(17)18/h8-11H,2-7H2,1H3,(H,17,18)/t8-,9-,10?,11?/m0/s1

Standard InChI Key:  JUQMLSGOTNKJKI-SAAXCQNUSA-N

Alternative Forms

1. Parent:

   

   ALA5270968

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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: 268.31

Molecular Weight (Monoisotopic): 268.1423

AlogP: -0.36

#Rotatable Bonds: 2

Polar Surface Area: 70.08

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.00

CX Basic pKa: 6.93

CX LogP: -3.26

CX LogD: -3.70

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -0.09

References

1. Zhang Q, Fan Z, Zhang L, You Q, Wang L..  (2021)  Strategies for Targeting Serine/Threonine Protein Phosphatases with Small Molecules in Cancer.,  64  (13.0): [PMID:34156850] [10.1021/acs.jmedchem.1c00631]

Source

Source(1):

• Scientific Literature