(S)-3-((S)-2-Acetylamino-3-methyl-butyrylamino)-N-{(S)-1-[(S)-1-((S)-2-hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methyl-propyl}-succinamic acid

ID: ALA1835324

PubChem CID: 56659924

Max Phase: Preclinical

Molecular Formula: C30H41N5O10

Molecular Weight: 631.68

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)N[C@H]1CC(=O)OC1O)C(C)C)C(C)C

Standard InChI: InChI=1S/C30H41N5O10/c1-14(2)23(31-16(5)36)27(41)32-19(12-21(37)38)26(40)34-24(15(3)4)29(43)35-11-10-17-8-6-7-9-18(17)25(35)28(42)33-20-13-22(39)45-30(20)44/h6-9,14-15,19-20,23-25,30,44H,10-13H2,1-5H3,(H,31,36)(H,32,41)(H,33,42)(H,34,40)(H,37,38)/t19-,20-,23-,24-,25-,30?/m0/s1

Standard InChI Key: CALHLXBTFCJYKI-UKQFZSMWSA-N

Molfile:

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M  END

Associated Targets(Human)

CASP2 Tchem Caspase-2 (173 Activities)

Discover Target: CASP2

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

CASP3 Tchem Caspase-3 (3632 Activities)

Discover Target: CASP3

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

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

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: 631.68	Molecular Weight (Monoisotopic): 631.2853	AlogP: -0.88	#Rotatable Bonds: 12
Polar Surface Area: 220.54	Molecular Species: ACID	HBA: 9	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.26	CX Basic pKa: ┄	CX LogP: -0.80	CX LogD: -3.79
Aromatic Rings: 1	Heavy Atoms: 45	QED Weighted: 0.16	Np Likeness Score: 0.22

References

1. Maillard MC, Brookfield FA, Courtney SM, Eustache FM, Gemkow MJ, Handel RK, Johnson LC, Johnson PD, Kerry MA, Krieger F, Meniconi M, Muñoz-Sanjuán I, Palfrey JJ, Park H, Schaertl S, Taylor MG, Weddell D, Dominguez C.. (2011) Exploiting differences in caspase-2 and -3 S₂ subsites for selectivity: structure-based design, solid-phase synthesis and in vitro activity of novel substrate-based caspase-2 inhibitors., 19 (19): [PMID:21903398] [10.1016/j.bmc.2011.08.020]
2. Chen, Yi-Hua YH and 9 more authors. 2006-03-09 Design, synthesis, and biological evaluation of isoquinoline-1,3,4-trione derivatives as potent caspase-3 inhibitors. [PMID:16509578]
3. Maillard, Michel C MC and 17 more authors. 2011-10-01 Exploiting differences in caspase-2 and -3 S₂ subsites for selectivity: structure-based design, solid-phase synthesis and in vitro activity of novel substrate-based caspase-2 inhibitors. [PMID:21903398]

(S)-3-((S)-2-Acetylamino-3-methyl-butyrylamino)-N-{(S)-1-[(S)-1-((S)-2-hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-methyl-propyl}-succinamic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source