(S)-22-(4-((2-amino-4-hydroxypteridin-6-yl)methylamino)benzamido)-1-(6-(((dipyridin-2-ylmethyl)(pyridin-2-ylmethyl)amino)methyl)pyridin-3-yl)-1,7,14,19-tetraoxo-10,11-dithia-2,6,15,18-tetraazatricosan-23-oic acid

ID: ALA4583399

PubChem CID: 155561768

Max Phase: Preclinical

Molecular Formula: C54H60N16O8S2

Molecular Weight: 1125.31

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: Nc1nc(O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)NCCNC(=O)CCSSCCC(=O)NCCCNC(=O)c4ccc(CN(Cc5ccccn5)C(c5ccccn5)c5ccccn5)nc4)C(=O)O)cc3)cnc2n1

Standard InChI: InChI=1S/C54H60N16O8S2/c55-54-68-49-47(52(76)69-54)66-40(32-65-49)31-64-37-14-11-35(12-15-37)51(75)67-43(53(77)78)17-18-44(71)60-26-27-61-46(73)20-29-80-79-28-19-45(72)59-24-7-25-62-50(74)36-13-16-39(63-30-36)34-70(33-38-8-1-4-21-56-38)48(41-9-2-5-22-57-41)42-10-3-6-23-58-42/h1-6,8-16,21-23,30,32,43,48,64H,7,17-20,24-29,31,33-34H2,(H,59,72)(H,60,71)(H,61,73)(H,62,74)(H,67,75)(H,77,78)(H3,55,65,68,69,76)/t43-/m0/s1

Standard InChI Key: NDTGDHOXKYLDSN-QLKFWGTOSA-N

Molfile:

 
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M  END

Associated Targets(Human)

IGROV-1 (47897 Activities)

Explore this target

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

KB (17409 Activities)

Explore this target

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

MCF7 (126967 Activities)

Explore this target

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: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1125.31	Molecular Weight (Monoisotopic): 1124.4221	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: ┄

(S)-22-(4-((2-amino-4-hydroxypteridin-6-yl)methylamino)benzamido)-1-(6-(((dipyridin-2-ylmethyl)(pyridin-2-ylmethyl)amino)methyl)pyridin-3-yl)-1,7,14,19-tetraoxo-10,11-dithia-2,6,15,18-tetraazatricosan-23-oic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source