(5S,8S,11S,14S,17S,20S,23S,26S)-5,11,17-tris(2-amino-2-oxoethyl)-8-(carboxymethyl)-26-((2S,3R)-2-((S)-2,4-diamino-4-oxobutanamido)-3-hydroxybutanamido)-14-(hydroxymethyl)-20,23-diisobutyl-4,7,10,13,16,19,22,25-octaoxo-3,6,9,12,15,18,21,24-octaazaoctacosane-1,28-dioic acid

ID: ALA4465585

PubChem CID: 155531208

Max Phase: Preclinical

Molecular Formula: C45H73N15O22

Molecular Weight: 1176.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)O

Standard InChI:  InChI=1S/C45H73N15O22/c1-16(2)6-20(53-43(80)26(13-33(69)70)58-45(82)35(18(5)62)60-36(73)19(46)8-28(47)63)38(75)52-21(7-17(3)4)39(76)55-24(11-31(50)66)41(78)59-27(15-61)44(81)56-23(10-30(49)65)40(77)57-25(12-32(67)68)42(79)54-22(9-29(48)64)37(74)51-14-34(71)72/h16-27,35,61-62H,6-15,46H2,1-5H3,(H2,47,63)(H2,48,64)(H2,49,65)(H2,50,66)(H,51,74)(H,52,75)(H,53,80)(H,54,79)(H,55,76)(H,56,81)(H,57,77)(H,58,82)(H,59,78)(H,60,73)(H,67,68)(H,69,70)(H,71,72)/t18-,19+,20+,21+,22+,23+,24+,25+,26+,27+,35+/m1/s1

Standard InChI Key:  DEBONFJQJNOWED-UEWBTILNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4465585

   ---

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: 1176.16

Molecular Weight (Monoisotopic): 1175.5055

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