(R)-2-((S)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-butyrylamino)-hexanedioic acid TFA

ID: ALA168970

PubChem CID: 136078524

Max Phase: Preclinical

Molecular Formula: C33H34F3N5O11

Molecular Weight: 619.63

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: C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C31H33N5O9.C2HF3O2/c1-3-15-36(17-19-7-12-23-22(16-19)29(41)33-18(2)32-23)21-10-8-20(9-11-21)28(40)35-25(31(44)45)13-14-26(37)34-24(30(42)43)5-4-6-27(38)39;3-2(4,5)1(6)7/h1,7-12,16,24-25H,4-6,13-15,17H2,2H3,(H,34,37)(H,35,40)(H,38,39)(H,42,43)(H,44,45)(H,32,33,41);(H,6,7)/t24-,25+;/m1./s1

Standard InChI Key: WGLUGCWPGGPJHO-KGQXAQPSSA-N

Molfile:

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M  END

Associated Targets(non-human)

Tyms Thymidylate synthase (842 Activities)

Discover Target: Tyms

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

L1210 (27553 Activities)

Explore this target

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

L1210 (RD1694) (36 Activities)

Explore this target

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

Mus musculus (284745 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: 619.63	Molecular Weight (Monoisotopic): 619.2278	AlogP: 2.07	#Rotatable Bonds: 16
Polar Surface Area: 219.35	Molecular Species: ACID	HBA: 9	HBD: 6
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.09	CX Basic pKa: 1.75	CX LogP: 2.47	CX LogD: -7.16
Aromatic Rings: 3	Heavy Atoms: 45	QED Weighted: 0.13	Np Likeness Score: -0.71

References

1. Bavetsias V, Jackman AL, Kimbell R, Gibson W, Boyle FT, Bisset GM.. (1996) Quinazoline antifolate thymidylate synthase inhibitors: gamma-linked L-D, D-D, and D-L dipeptide analogues of 2-desamino-2-methyl-N10-propargyl-5,8-dideazafolic acid (ICI 198583)., 39 (1): [PMID:8568829] [10.1021/jm950471+]

(R)-2-((S)-4-Carboxy-4-{4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-butyrylamino)-hexanedioic acid TFA

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source