(3S,6S,9S,12S,15S,18S,21S,24S)-1-((S)-1-((S)-2-((S)-2-((S)-1-((S)-1-((S)-2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamido)propanamido)-4-methylpentanoyl)pyrrolidin-2-yl)-12-(3-amino-3-oxopropyl)-3,6-bis(4-aminobutyl)-9,21,24-tris(3-guanidinopropyl)-18-(4-hydroxybenzyl)-15-(hydroxymethyl)-1,4,7,10,13,16,19,22-octaoxo-2,5,8,11,14,17,20,23-octaazapentacosan-25-oic acid

ID: ALA4281456

PubChem CID: 145982410

Max Phase: Preclinical

Molecular Formula: C74H126N26O19

Molecular Weight: 1683.99

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O

Standard InChI:  InChI=1S/C74H126N26O19/c1-40(2)36-52(96-58(105)41(3)88-66(113)54-19-12-34-99(54)70(117)56-21-13-35-100(56)68(115)44(77)38-101)69(116)98-33-11-20-55(98)67(114)93-46(15-5-7-29-76)60(107)89-45(14-4-6-28-75)59(106)90-47(16-8-30-85-72(79)80)61(108)92-49(26-27-57(78)104)63(110)97-53(39-102)65(112)95-51(37-42-22-24-43(103)25-23-42)64(111)91-48(17-9-31-86-73(81)82)62(109)94-50(71(118)119)18-10-32-87-74(83)84/h22-25,40-41,44-56,101-103H,4-21,26-39,75-77H2,1-3H3,(H2,78,104)(H,88,113)(H,89,107)(H,90,106)(H,91,111)(H,92,108)(H,93,114)(H,94,109)(H,95,112)(H,96,105)(H,97,110)(H,118,119)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t41-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key:  OJPVAIBCPMOZJF-IAASPCLRSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA4281456

    ---

Associated Targets(Human)

CRK Tchem Proto-oncogene C-crk (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 1683.99Molecular Weight (Monoisotopic): 1682.9693AlogP: #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. Shen Q, Bhatt VS, Krieger I, Sacchettini JC, Cho JH..  (2018)  Structure-guided design of a potent peptide inhibitor targeting the interaction between CRK and ABL kinase.,  (3): [PMID:30108942] [10.1039/C7MD00619E]
2. Shen, Qingliang Q, Bhatt, Veer S VS, Krieger, Inna I, Sacchettini, James C JC and Cho, Jae-Hyun JH.  2018-03-01  Structure-guided design of a potent peptide inhibitor targeting the interaction between CRK and ABL kinase.  [PMID:30108942]

Source