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Compounds
ALA226364

(R,Z)-(3-hydroxypropylidene)malate

ID: ALA226364

PubChem CID: 24860314

Max Phase: Preclinical

Molecular Formula: C7H10O6

Molecular Weight: 190.15

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: O=C(O)/C(=C\CCO)[C@@H](O)C(=O)O

Standard InChI: InChI=1S/C7H10O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h2,5,8-9H,1,3H2,(H,10,11)(H,12,13)/b4-2-/t5-/m1/s1

Standard InChI Key: JAWMCXNTMFJPQS-DWFCDSDJSA-N

Molfile:

     RDKit          2D

 13 12  0  0  1  0  0  0  0  0999 V2000
   -1.7419  -10.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274   -9.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3097  -10.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -9.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415  -11.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557  -11.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0268  -11.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239  -12.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101  -11.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -9.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -9.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -8.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856   -9.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  6
  2  4  2  0
  7  8  1  0
  7  9  2  0
  1  5  1  0
  1 10  2  0
  1  2  1  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
M  END

Alternative Forms

Parent:

ALA226364
(R,Z)-(3-hydroxypropylidene)malate

Associated Targets(non-human)

LYS12 Homoisocitrate dehydrogenase, mitochondrial (50 Activities)

Discover Target: LYS12

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 190.15	Molecular Weight (Monoisotopic): 190.0477	AlogP: -1.17	#Rotatable Bonds: 5
Polar Surface Area: 115.06	Molecular Species: ACID	HBA: 4	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 3.22	CX Basic pKa: ┄	CX LogP: -1.27	CX LogD: -7.89
Aromatic Rings: ┄	Heavy Atoms: 13	QED Weighted: 0.41	Np Likeness Score: 2.17

References

1. Yamamoto T, Miyazaki K, Eguchi T.. (2007) Substrate specificity analysis and inhibitor design of homoisocitrate dehydrogenase., 15 (3): [PMID:17116397] [10.1016/j.bmc.2006.11.008]

Source

Source(1):

Scientific Literature

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