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Compounds
ALA4202636

(S)-methyl 2-(2-((S,Z)-3-((S)-2-amino-3-mercapto-N-methylpropanamido)-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-1-yl)acetamido)-4-(methylthio)butanoate

ID: ALA4202636

Chembl Id: CHEMBL4202636

PubChem CID: 89267667

Max Phase: Preclinical

Molecular Formula: C27H35N5O4S2

Molecular Weight: 557.74

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)CN1C[C@H](N(C)C(=O)[C@H](N)CS)N=C(c2ccccc2)c2ccccc21

Standard InChI: InChI=1S/C27H35N5O4S2/c1-31(26(34)20(28)17-37)23-15-32(16-24(33)29-21(13-14-38-3)27(35)36-2)22-12-8-7-11-19(22)25(30-23)18-9-5-4-6-10-18/h4-12,20-21,23,37H,13-17,28H2,1-3H3,(H,29,33)/t20-,21+,23+/m1/s1

Standard InChI Key: CPSSWZSRNFSQCV-GIWBLDEGSA-N

Alternative Forms

Parent:

ALA4202636
methyl (2S)-2-[[2-[(3S)-3-[[(2S)-2-amino-3-sulfanylpropanoyl]-methylamino]-5-phenyl-2,3-dihydro-1,4-benzodiazepin-1-yl]acetyl]amino]-4-methylsulfanylbutanoate

Associated Targets(Human)

FNTA Tclin Protein farnesyltransferase (3470 Activities)

Discover Target: FNTA

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

FNTA Tclin Geranylgeranyl transferase type I (851 Activities)

Discover Target: FNTA

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: 557.74	Molecular Weight (Monoisotopic): 557.2130	AlogP: 1.80	#Rotatable Bonds: 11
Polar Surface Area: 117.33	Molecular Species: NEUTRAL	HBA: 9	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 9	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.97	CX Basic pKa: 8.07	CX LogP: 2.53	CX LogD: 1.86
Aromatic Rings: 2	Heavy Atoms: 38	QED Weighted: 0.28	Np Likeness Score: -0.62

References

1. Buuh ZY, Lyu Z, Wang RE.. (2018) Interrogating the Roles of Post-Translational Modifications of Non-Histone Proteins., 61 (8): [PMID:28505447] [10.1021/acs.jmedchem.6b01817]

Source

Source(1):

Scientific Literature