3-[(D)-N(CH3)-Ala]-4-[(2S,3R)-4-(4-cyanopiperidin-1-yl)-3-methyl-2-(methylamino)butanoic acid]-cyclosporin A

ID: ALA3344499

PubChem CID: 90142573

Max Phase: Preclinical

Molecular Formula: C68H119N13O12

Molecular Weight: 1310.78

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/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H]([C@H](C)CN2CCC(C#N)CC2)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

Standard InChI: InChI=1S/C68H119N13O12/c1-25-27-28-43(13)57(82)56-61(86)72-49(26-2)64(89)74(18)47(17)63(88)79(23)55(44(14)37-81-31-29-48(36-69)30-32-81)60(85)73-53(41(9)10)67(92)75(19)50(33-38(3)4)59(84)70-45(15)58(83)71-46(16)62(87)76(20)51(34-39(5)6)65(90)77(21)52(35-40(7)8)66(91)78(22)54(42(11)12)68(93)80(56)24/h25,27,38-57,82H,26,28-35,37H2,1-24H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b27-25+/t43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54+,55+,56+,57-/m1/s1

Standard InChI Key: IYDFPAWMYKBYLZ-HOXVUOHSSA-N

Molfile:

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M  END

Associated Targets(Human)

SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)

Discover Target: SLCO1B1

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

PPIA Tclin Cyclophilin A (674 Activities)

Discover Target: PPIA

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: 1310.78	Molecular Weight (Monoisotopic): 1309.9101	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. Fu J, Tjandra M, Becker C, Bednarczyk D, Capparelli M, Elling R, Hanna I, Fujimoto R, Furegati M, Karur S, Kasprzyk T, Knapp M, Leung K, Li X, Lu P, Mergo W, Miault C, Ng S, Parker D, Peng Y, Roggo S, Rivkin A, Simmons RL, Wang M, Wiedmann B, Weiss AH, Xiao L, Xie L, Xu W, Yifru A, Yang S, Zhou B, Sweeney ZK.. (2014) Potent nonimmunosuppressive cyclophilin inhibitors with improved pharmaceutical properties and decreased transporter inhibition., 57 (20): [PMID:25310383] [10.1021/jm500862r]

3-[(D)-N(CH3)-Ala]-4-[(2S,3R)-4-(4-cyanopiperidin-1-yl)-3-methyl-2-(methylamino)butanoic acid]-cyclosporin A

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source