(R)-(R-(2-((1-(3-methylene-1-oxo-1,5,6,7-tetrahydrocyclopenta[c]pyran-4(3H)-ylidene)allyl)oxy)propanoyl)glycylglycine

ID: ALA5273040

Chembl Id: CHEMBL5273040

Max Phase: Preclinical

Molecular Formula: C19H22N2O7

Molecular Weight: 390.39

Names and Identifiers

Canonical SMILES:  C=C/C(O[C@H](C)C(=O)NCC(=O)NCC(=O)O)=c1/c2c(c(=O)oc1=C)CCC2

Standard InChI:  InChI=1S/C19H22N2O7/c1-4-14(17-10(2)28-19(26)13-7-5-6-12(13)17)27-11(3)18(25)21-8-15(22)20-9-16(23)24/h4,11H,1-2,5-9H2,3H3,(H,20,22)(H,21,25)(H,23,24)/b17-14-/t11-/m1/s1

Standard InChI Key:  FCSFQXYKHFZUTC-YOEHMKRZSA-N

Alternative Forms

1. Parent:

   

   ALA5273040

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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: 390.39

Molecular Weight (Monoisotopic): 390.1427

AlogP: -1.44

#Rotatable Bonds: 8

Polar Surface Area: 134.94

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.57

CX Basic pKa: ┄

CX LogP: -0.40

CX LogD: -3.75

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -0.31

References

1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J..  (2021)  Pharmacological inhibition of KDM5A for cancer treatment.,  226  [PMID:34555614] [10.1016/j.ejmech.2021.113855]

Source

Source(1):

• Scientific Literature