Lys(-NHCOOCH2-Ph(2-nitro)-Lys-AIa-Leu-Arg-Arg-Gln-Glu-Ala-Val-Asp-Ala-Leu

ID: ALA385035

PubChem CID: 44267896

Max Phase: Preclinical

Molecular Formula: C69H116N22O22

Molecular Weight: 1605.82

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1[N+](=O)[O-])C(C)C)C(=O)O

Standard InChI: InChI=1S/C69H116N22O22/c1-35(2)31-47(86-55(97)38(7)79-57(99)41(18-11-13-27-70)81-60(102)44(19-12-14-28-71)89-69(110)113-34-40-17-9-10-22-50(40)91(111)112)64(106)83-43(21-16-30-78-68(75)76)58(100)82-42(20-15-29-77-67(73)74)59(101)84-45(23-25-51(72)92)61(103)85-46(24-26-52(93)94)62(104)90-54(37(5)6)65(107)87-48(33-53(95)96)63(105)80-39(8)56(98)88-49(66(108)109)32-36(3)4/h9-10,17,22,35-39,41-49,54H,11-16,18-21,23-34,70-71H2,1-8H3,(H2,72,92)(H,79,99)(H,80,105)(H,81,102)(H,82,100)(H,83,106)(H,84,101)(H,85,103)(H,86,97)(H,87,107)(H,88,98)(H,89,110)(H,90,104)(H,93,94)(H,95,96)(H,108,109)(H4,73,74,77)(H4,75,76,78)/t38-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,54-/m0/s1

Standard InChI Key: NOVLXWHGKLXEJS-JOWUVFJSSA-N

Molfile:

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M  CHG  2   1   1  45  -1
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: 1605.82	Molecular Weight (Monoisotopic): 1604.8635	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. Tatsu Y, Shigeri Y, Ishida A, Kameshita I, Fujisawa H, Yumoto N.. (1999) Synthesis of caged peptides using caged lysine: application to the synthesis of caged AIP, a highly specific inhibitor of calmodulin-dependent protein kinase II., 9 (8): [PMID:10328291] [10.1016/s0960-894x(99)00140-7]
2. Zarrinkar, Patrick P PP and 15 more authors. 2009-10-01 AC220 is a uniquely potent and selective inhibitor of FLT3 for the treatment of acute myeloid leukemia (AML). [PMID:19654408]
3. Klaeger, Susan S and 47 more authors. 2017-12-01 The target landscape of clinical kinase drugs. [PMID:29191878]
4. Narayan, Satya S and 7 more authors. 2019-01-01 ASR352, A potent anticancer agent: Synthesis, preliminary SAR, and biological activities against colorectal cancer bulk, 5-fluorouracil/oxaliplatin resistant and stem cells. [PMID:30384048]

Lys(-NHCOOCH2-Ph(2-nitro)-Lys-AIa-Leu-Arg-Arg-Gln-Glu-Ala-Val-Asp-Ala-Leu

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source