KKALRRQEAVDAL

ID: ALA2369378

PubChem CID: 73356021

Max Phase: Preclinical

Molecular Formula: C80H126N24O27

Molecular Weight: 1856.03

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](C)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](CCCCNC(=O)OCc1ccccc1[N+](=O)[O-])NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1[N+](=O)[O-])C(C)C)C(=O)O

Standard InChI: InChI=1S/C80H126N24O27/c1-41(2)36-55(99-64(110)44(7)91-68(114)50(23-15-17-33-90-80(125)131-40-48-21-11-13-27-59(48)104(128)129)94-67(113)49(81)22-14-16-32-89-79(124)130-39-47-20-10-12-26-58(47)103(126)127)74(120)96-52(25-19-35-88-78(85)86)70(116)95-51(24-18-34-87-77(83)84)71(117)97-53(28-30-60(82)105)72(118)98-54(29-31-61(106)107)69(115)92-46(9)66(112)102-63(43(5)6)75(121)100-56(38-62(108)109)73(119)93-45(8)65(111)101-57(76(122)123)37-42(3)4/h10-13,20-21,26-27,41-46,49-57,63H,14-19,22-25,28-40,81H2,1-9H3,(H2,82,105)(H,89,124)(H,90,125)(H,91,114)(H,92,115)(H,93,119)(H,94,113)(H,95,116)(H,96,120)(H,97,117)(H,98,118)(H,99,110)(H,100,121)(H,101,111)(H,102,112)(H,106,107)(H,108,109)(H,122,123)(H4,83,84,87)(H4,85,86,88)/t44-,45-,46-,49-,50-,51-,52-,53-,54-,55-,56-,57-,63-/m0/s1

Standard InChI Key: KSILWADEZRASEE-BDDCBIJSSA-N

Molfile:

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M  CHG  4   1   1   2   1  50  -1  51  -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: 1856.03	Molecular Weight (Monoisotopic): 1854.9224	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]

KKALRRQEAVDAL

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source