(2S,5S,8S,11S,17S,20S,23S)-2-(2-amino-2-oxoethyl)-23-((S)-2-(2-((2S,3R)-2-amino-3-hydroxybutanamido)acetamido)-4-methylpentanamido)-5-(3-amino-3-oxopropyl)-17-(carboxymethyl)-8-(4-hydroxybenzyl)-20-(hydroxymethyl)-11-isobutyl-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazapentacosane-1,25-dioic acid

ID: ALA4452660

PubChem CID: 155522821

Max Phase: Preclinical

Molecular Formula: C49H75N13O21

Molecular Weight: 1182.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)O

Standard InChI:  InChI=1S/C49H75N13O21/c1-21(2)12-27(43(76)58-29(14-24-6-8-25(65)9-7-24)45(78)57-26(10-11-34(50)66)42(75)61-32(49(82)83)15-35(51)67)55-36(68)18-53-41(74)30(16-38(70)71)59-47(80)33(20-63)62-46(79)31(17-39(72)73)60-44(77)28(13-22(3)4)56-37(69)19-54-48(81)40(52)23(5)64/h6-9,21-23,26-33,40,63-65H,10-20,52H2,1-5H3,(H2,50,66)(H2,51,67)(H,53,74)(H,54,81)(H,55,68)(H,56,69)(H,57,78)(H,58,76)(H,59,80)(H,60,77)(H,61,75)(H,62,79)(H,70,71)(H,72,73)(H,82,83)/t23-,26+,27+,28+,29+,30+,31+,32+,33+,40+/m1/s1

Standard InChI Key:  JQQLHEJTTIUEQZ-BIHPYDIESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4452660

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1182.21

Molecular Weight (Monoisotopic): 1181.5200

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. Miao Q, Ma K, Chen D, Wu X, Jiang S..  (2019)  Targeting tropomyosin receptor kinase for cancer therapy.,  175  [PMID:31077998] [10.1016/j.ejmech.2019.04.053]

Source

Source(1):

• Scientific Literature