1-(13,16-Dibenzyl-7-carbamoylmethyl-10-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaaza-cycloicosane-4-carbonyl)-pyrrolidine-2-carboxylic acid [1-(carbamoylmethyl-carbamoyl)-4-guanidino-butyl]-amide

ID: ALA2371440

PubChem CID: 73347078

Max Phase: Preclinical

Molecular Formula: C46H65N13O10S2

Molecular Weight: 1024.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C46H65N13O10S2/c1-26(2)38-44(68)56-32(23-35(47)60)41(65)57-33(45(69)59-19-10-16-34(59)43(67)54-29(15-9-18-51-46(49)50)39(63)52-24-36(48)61)25-71-70-20-17-37(62)53-30(21-27-11-5-3-6-12-27)40(64)55-31(42(66)58-38)22-28-13-7-4-8-14-28/h3-8,11-14,26,29-34,38H,9-10,15-25H2,1-2H3,(H2,47,60)(H2,48,61)(H,52,63)(H,53,62)(H,54,67)(H,55,64)(H,56,68)(H,57,65)(H,58,66)(H4,49,50,51)/t29-,30-,31-,32-,33-,34-,38-/m0/s1

Standard InChI Key:  YDDZJUBSHQSGST-CDKUOFBKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2371440

   deamino-Cys(1)-Phe-Phe-Val-Asn-Cys(1)-Pro-Arg-Gly-NH2

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: 1024.24

Molecular Weight (Monoisotopic): 1023.4419

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. Bryan WM, Hempel JC, Huffman WF, Marshall GR, Moore ML, Silvestri J, Stassen FL, Stefankiewicz JS, Sulat L, Webb RL..  (1988)  Design, synthesis, and biological activity of a peptide mimic of vasopressin.,  31  (4): [PMID:2965243] [10.1021/jm00399a009]

Source

Source(1):

• Scientific Literature