(4S,7S,10S,13S,16S,19S)-4,23-diamino-19-((S)-2-((1S,2R)-1-carboxy-2-hydroxypropylcarbamoyl)pyrrolidine-1-carbonyl)-13-(hydroxymethyl)-16-isobutyl-10-isopropyl-7-methyl-5,8,11,14,17-pentaoxo-6,9,12,15,18-pentaazatricosan-1-oic acid

ID: ALA3261358

Cas Number: 182683-50-7

PubChem CID: 10147482

Product Number: E651367, Order Now?

Max Phase: Preclinical

Molecular Formula: C37H65N9O13

Molecular Weight: 843.98

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This product is currently unavailable

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O

Standard InChI: InChI=1S/C37H65N9O13/c1-18(2)16-24(32(53)41-23(10-7-8-14-38)36(57)46-15-9-11-26(46)34(55)45-29(21(6)48)37(58)59)42-33(54)25(17-47)43-35(56)28(19(3)4)44-30(51)20(5)40-31(52)22(39)12-13-27(49)50/h18-26,28-29,47-48H,7-17,38-39H2,1-6H3,(H,40,52)(H,41,53)(H,42,54)(H,43,56)(H,44,51)(H,45,55)(H,49,50)(H,58,59)/t20-,21+,22-,23-,24-,25-,26-,28-,29-/m0/s1

Standard InChI Key: KNTBAGOTDJPUJV-XMTFRXHISA-N

Molfile:

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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 843.98	Molecular Weight (Monoisotopic): 843.4702	AlogP: -3.61	#Rotatable Bonds: 26
Polar Surface Area: 362.01	Molecular Species: ZWITTERION	HBA: 13	HBD: 12
#RO5 Violations: 3	HBA (Lipinski): 22	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.56	CX Basic pKa: 10.19	CX LogP: -8.61	CX LogD: -8.67
Aromatic Rings: ┄	Heavy Atoms: 59	QED Weighted: 0.04	Np Likeness Score: 0.24

References

1. Rechfeld F, Gruber P, Kirchmair J, Boehler M, Hauser N, Hechenberger G, Garczarczyk D, Lapa GB, Preobrazhenskaya MN, Goekjian P, Langer T, Hofmann J.. (2014) Thienoquinolines as novel disruptors of the PKCε/RACK2 protein-protein interaction., 57 (8): [PMID:24712764] [10.1021/jm401605c]

(4S,7S,10S,13S,16S,19S)-4,23-diamino-19-((S)-2-((1S,2R)-1-carboxy-2-hydroxypropylcarbamoyl)pyrrolidine-1-carbonyl)-13-(hydroxymethyl)-16-isobutyl-10-isopropyl-7-methyl-5,8,11,14,17-pentaoxo-6,9,12,15,18-pentaazatricosan-1-oic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source