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Compounds
ALA4644124

[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]phenyl]methyl N,N-diethylcarbamodithioate

ID: ALA4644124

Chembl Id: CHEMBL4644124

PubChem CID: 156018012

Max Phase: Preclinical

Molecular Formula: C54H79N13O14S2

Molecular Weight: 1198.44

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCN(CC)C(=S)SCc1ccc(NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CO)cc1

Standard InChI: InChI=1S/C54H79N13O14S2/c1-5-67(6-2)54(82)83-29-33-9-15-34(16-10-33)59-47(76)39(22-30(3)4)61-50(79)42(26-69)65-49(78)41(24-32-13-19-36(73)20-14-32)62-48(77)40(23-31-11-17-35(72)18-12-31)63-51(80)43(27-70)66-52(81)44(28-71)64-46(75)38(8-7-21-58-53(56)57)60-45(74)37(55)25-68/h9-20,30,37-44,68-73H,5-8,21-29,55H2,1-4H3,(H,59,76)(H,60,74)(H,61,79)(H,62,77)(H,63,80)(H,64,75)(H,65,78)(H,66,81)(H4,56,57,58)/t37-,38+,39+,40+,41+,42+,43+,44+/m1/s1

Standard InChI Key: FJPQQBAHLYRLOH-JMNYKWSOSA-N

Alternative Forms

Parent:

ALA4644124
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Associated Targets(Human)

KLK3 Tclin Prostate specific antigen (150 Activities)

Discover Target: KLK3

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: Unknown	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: 1198.44	Molecular Weight (Monoisotopic): 1197.5311	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Bakthavatsalam S, Wiangnak P, George DJ, Zhang T, Franz KJ.. (2020) Dithiocarbamate prodrugs activated by prostate specific antigen to target prostate cancer., 30 (11): [PMID:32253061] [10.1016/j.bmcl.2020.127148]

Source

Source(1):

Scientific Literature