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

ID: ALA2369774

PubChem CID: 13966540

Max Phase: Preclinical

Molecular Formula: C45H67N15O10S2

Molecular Weight: 1042.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O

Standard InChI:  InChI=1S/C45H67N15O10S2/c1-24(2)36-43(70)58-32(22-34(46)62)40(67)59-33(42(69)56-29(11-7-18-53-45(50)51)38(65)55-28(37(47)64)10-6-17-52-44(48)49)23-72-71-19-16-35(63)54-30(21-26-12-14-27(61)15-13-26)39(66)57-31(41(68)60-36)20-25-8-4-3-5-9-25/h3-5,8-9,12-15,24,28-33,36,61H,6-7,10-11,16-23H2,1-2H3,(H2,46,62)(H2,47,64)(H,54,63)(H,55,65)(H,56,69)(H,57,66)(H,58,70)(H,59,67)(H,60,68)(H4,48,49,52)(H4,50,51,53)/t28-,29-,30-,31-,32-,33-,36-/m0/s1

Standard InChI Key:  SQBYCOMRFIOWKD-LTRHXAPOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2369774

   deamino-Cys(1)-Tyr-Phe-Val-Asn-Cys(1)-Arg-Arg-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: 1042.26

Molecular Weight (Monoisotopic): 1041.4637

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