13-Benzyl-7-carbamoylmethyl-20,20-dicyclopentyl-16-(4-ethoxy-benzyl)-10-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carboxylic acid (1-carbamoyl-4-guanidino-butyl)-amide

ID: ALA3142331

Chembl Id: CHEMBL3142331

PubChem CID: 90662897

Max Phase: Preclinical

Molecular Formula: C51H75N11O9S2

Molecular Weight: 1050.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(C[C@@H]2NC(=O)CC(C3CCCC3)(C3CCCC3)SSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1

Standard InChI:  InChI=1S/C51H75N11O9S2/c1-4-71-35-22-20-32(21-23-35)26-37-45(66)59-38(25-31-13-6-5-7-14-31)47(68)62-43(30(2)3)49(70)60-39(27-41(52)63)46(67)61-40(48(69)58-36(44(53)65)19-12-24-56-50(54)55)29-72-73-51(28-42(64)57-37,33-15-8-9-16-33)34-17-10-11-18-34/h5-7,13-14,20-23,30,33-34,36-40,43H,4,8-12,15-19,24-29H2,1-3H3,(H2,52,63)(H2,53,65)(H,57,64)(H,58,69)(H,59,66)(H,60,70)(H,61,67)(H,62,68)(H4,54,55,56)/t36-,37-,38-,39-,40-,43-/m0/s1

Standard InChI Key:  PHGNXIOXPJPSGT-CNKJTFKXSA-N

Alternative Forms

1. Parent:

   

   ALA3142331

   (4R,7S,10S,13S,16S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-7-(2-amino-2-oxoethyl)-13-benzyl-20,20-dicyclopentyl-16-[(4-ethoxyphenyl)methyl]-6,9,12,15,18-pentaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxami

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1050.36

Molecular Weight (Monoisotopic): 1049.5191

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. Ali FE, Chang HL, Huffman WF, Heckman G, Kinter LB, Weidley EF, Edwards R, Schmidt D, Ashton-Shue D, Stassen FL..  (1987)  Potent vasopressin antagonists modified at the carboxy-terminal tripeptide tail.,  30  (12): [PMID:2960813] [10.1021/jm00395a019]

Source

Source(1):

• Scientific Literature