(3S,6S,9S,12S,15S)-3,12-bis(3-amino-3-oxopropyl)-1-((S)-1-((S)-2-((S)-2-amino-4-methylpentanamido)-3-hydroxypropanoyl)pyrrolidin-2-yl)-15-(3-guanidinopropyl)-9-(4-hydroxybenzyl)-6-isobutyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oic acid

ID: ALA4243607

PubChem CID: 145985965

Max Phase: Preclinical

Molecular Formula: C45H73N13O13

Molecular Weight: 1004.16

Molecule Type: Small molecule

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)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H](N)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/C45H73N13O13/c1-23(2)19-27(46)37(63)57-33(22-59)43(69)58-18-6-8-34(58)42(68)53-29(14-16-36(48)62)39(65)55-31(20-24(3)4)40(66)56-32(21-25-9-11-26(60)12-10-25)41(67)52-28(13-15-35(47)61)38(64)54-30(44(70)71)7-5-17-51-45(49)50/h9-12,23-24,27-34,59-60H,5-8,13-22,46H2,1-4H3,(H2,47,61)(H2,48,62)(H,52,67)(H,53,68)(H,54,64)(H,55,65)(H,56,66)(H,57,63)(H,70,71)(H4,49,50,51)/t27-,28-,29-,30-,31-,32-,33-,34-/m0/s1

Standard InChI Key: QZQGLGQUNPMXIH-LGYYRGKSSA-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

2008 (263 Activities)

Explore this target

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

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: 1004.16	Molecular Weight (Monoisotopic): 1003.5451	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. Saxena P, Severi L, Santucci M, Taddia L, Ferrari S, Luciani R, Marverti G, Marraccini C, Tondi D, Mor M, Scalvini L, Vitiello S, Losi L, Fonda S, Pacifico S, Guerrini R, D'Arca D, Ponterini G, Costi MP.. (2018) Conformational Propensity and Biological Studies of Proline Mutated LR Peptides Inhibiting Human Thymidylate Synthase and Ovarian Cancer Cell Growth., 61 (16): [PMID:30035541] [10.1021/acs.jmedchem.7b01699]

(3S,6S,9S,12S,15S)-3,12-bis(3-amino-3-oxopropyl)-1-((S)-1-((S)-2-((S)-2-amino-4-methylpentanamido)-3-hydroxypropanoyl)pyrrolidin-2-yl)-15-(3-guanidinopropyl)-9-(4-hydroxybenzyl)-6-isobutyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecan-16-oic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source