(S)-2-((4R,7S,10S,13S,16S,19R)-13-((1H-indol-3-yl)methyl)-10-(4-aminobutyl)-19-((S)-2-aminopropanamido)-16-benzyl-7-(4-hydroxybenzyl)-5-methyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxamido)-3-methylbutanoic acid

ID: ALA4462940

Chembl Id: CHEMBL4462940

PubChem CID: 155529504

Max Phase: Preclinical

Molecular Formula: C50H66N10O10S2

Molecular Weight: 1031.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C)C(=O)O

Standard InChI:  InChI=1S/C50H66N10O10S2/c1-28(2)42(50(69)70)59-48(67)41-27-72-71-26-40(58-43(62)29(3)52)47(66)55-37(22-30-12-6-5-7-13-30)45(64)56-38(24-32-25-53-35-15-9-8-14-34(32)35)46(65)54-36(16-10-11-21-51)44(63)57-39(49(68)60(41)4)23-31-17-19-33(61)20-18-31/h5-9,12-15,17-20,25,28-29,36-42,53,61H,10-11,16,21-24,26-27,51-52H2,1-4H3,(H,54,65)(H,55,66)(H,56,64)(H,57,63)(H,58,62)(H,59,67)(H,69,70)/t29-,36-,37-,38-,39-,40-,41-,42-/m0/s1

Standard InChI Key:  HGZFVUQJXCKNHF-MUVJKTISSA-N

Alternative Forms

1. Parent:

   

   ALA4462940

   ---

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: 1031.27

Molecular Weight (Monoisotopic): 1030.4405

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. Merlino F, Billard É, Yousif AM, Di Maro S, Brancaccio D, Abate L, Carotenuto A, Bellavita R, d'Emmanuele di Villa Bianca R, Santicioli P, Marinelli L, Novellino E, Hébert TE, Lubell WD, Chatenet D, Grieco P..  (2019)  Functional Selectivity Revealed by N-Methylation Scanning of Human Urotensin II and Related Peptides.,  62  (3): [PMID:30615452] [10.1021/acs.jmedchem.8b01601]

Source

Source(1):

• Scientific Literature