(2S,5S,8S,11S,14R,17R,20S,23S,28S)-5,14-bis(3-amino-3-oxopropyl)-28-(4-(((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzamido)-2-(3-guanidinopropyl)-8-(4-hydroxybenzyl)-20-(hydroxymethyl)-11,23-diisobutyl-17-(mercaptomethyl)-4,7,10,13,16,19,22,25-octaoxo-3,6,9,12,15,18,21,24-octaazanonacosane-1,29-dioic acid

ID: ALA5195943

PubChem CID: 168285106

Max Phase: Preclinical

Molecular Formula: C62H88N20O18S

Molecular Weight: 1433.58

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI: InChI=1S/C62H88N20O18S/c1-29(2)22-40(72-47(87)20-17-39(60(99)100)75-50(88)32-9-11-33(12-10-32)69-25-34-26-70-49-48(71-34)58(96)82-62(67)81-49)53(91)79-43(27-83)56(94)80-44(28-101)57(95)74-37(16-19-46(64)86)52(90)77-41(23-30(3)4)54(92)78-42(24-31-7-13-35(84)14-8-31)55(93)73-36(15-18-45(63)85)51(89)76-38(59(97)98)6-5-21-68-61(65)66/h7-14,26,29-30,36-44,69,83-84,101H,5-6,15-25,27-28H2,1-4H3,(H2,63,85)(H2,64,86)(H,72,87)(H,73,93)(H,74,95)(H,75,88)(H,76,89)(H,77,90)(H,78,92)(H,79,91)(H,80,94)(H,97,98)(H,99,100)(H4,65,66,68)(H3,67,70,81,82,96)/t36-,37+,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key: KZDPKYGZZABUOE-CDGRTYJPSA-N

Molfile:

 
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M  END

Associated Targets(Human)

TYMS Tclin Thymidylate synthase (1651 Activities)

Discover Target: TYMS

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

IGROV-1 (47897 Activities)

Explore this target

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

TOV112D (110 Activities)

Explore this target

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

FOLR1 Tclin Folate receptor alpha (184 Activities)

Discover Target: FOLR1

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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1433.58	Molecular Weight (Monoisotopic): 1432.6306	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. Marverti G, Marraccini C, Martello A, D'Arca D, Pacifico S, Guerrini R, Spyrakis F, Gozzi G, Lauriola A, Santucci M, Cannazza G, Tagliazucchi L, Cazzato AS, Losi L, Ferrari S, Ponterini G, Costi MP.. (2021) Folic Acid-Peptide Conjugates Combine Selective Cancer Cell Internalization with Thymidylate Synthase Dimer Interface Targeting., 64 (6.0): [PMID:33710891] [10.1021/acs.jmedchem.0c02107]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source