(6S,9S,12S,15S,18S,21S,24S,27S,30R)-24-((1H-indol-3-yl)methyl)-1,34-diamino-27-(4-aminobutyl)-9-benzyl-6-((R)-2,6-diaminohexanamido)-12-(4-hydroxybenzyl)-1-imino-15,18-diisopropyl-21-methyl-7,10,13,16,19,22,25,28-octaoxo-2,8,11,14,17,20,23,26,29-nonaazatetratriacontane-30-carboxylic acid

ID: ALA3899400

Chembl Id: CHEMBL3899400

PubChem CID: 134134271

Max Phase: Preclinical

Molecular Formula: C66H101N17O12

Molecular Weight: 1324.64

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C66H101N17O12/c1-38(2)54(63(92)75-40(5)56(85)79-53(36-43-37-74-47-22-10-9-20-45(43)47)61(90)77-48(23-12-15-31-68)58(87)78-50(65(94)95)24-13-16-32-69)83-64(93)55(39(3)4)82-62(91)52(35-42-26-28-44(84)29-27-42)81-60(89)51(34-41-18-7-6-8-19-41)80-59(88)49(25-17-33-73-66(71)72)76-57(86)46(70)21-11-14-30-67/h6-10,18-20,22,26-29,37-40,46,48-55,74,84H,11-17,21,23-25,30-36,67-70H2,1-5H3,(H,75,92)(H,76,86)(H,77,90)(H,78,87)(H,79,85)(H,80,88)(H,81,89)(H,82,91)(H,83,93)(H,94,95)(H4,71,72,73)/t40-,46+,48-,49-,50+,51-,52-,53-,54-,55-/m0/s1

Standard InChI Key:  BGBONDNYYNHOHA-DZYYPJIBSA-N

Alternative Forms

1. Parent:

   

   ALA3899400

   ---

Molecule Features

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: 1324.64

Molecular Weight (Monoisotopic): 1323.7816

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. Denèfle T, Boullet H, Herbi L, Newton C, Martinez-Torres AC, Guez A, Pramil E, Quiney C, Pourcelot M, Levasseur MD, Lardé E, Moumné R, Ogi FX, Grondin P, Merle-Beral H, Lequin O, Susin SA, Karoyan P..  (2016)  Thrombospondin-1 Mimetic Agonist Peptides Induce Selective Death in Tumor Cells: Design, Synthesis, and Structure-Activity Relationship Studies.,  59  (18): [PMID:27526615] [10.1021/acs.jmedchem.6b00781]

Source

Source(1):

• Scientific Literature