cyclo(Ppa-Tyr-Phe-Gln-Asn-Cys)-MeAla-Arg-Lys(N3PhCNH)-NH2

ID: ALA2028983

PubChem CID: 70689895

Max Phase: Preclinical

Molecular Formula: C60H83N19O12S2

Molecular Weight: 1326.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCC/N=C(/N)c1ccc(N=[N+]=[N-])cc1)C(N)=O)N(C)C(=O)[C@H]1CSSCC2(CCCC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1

Standard InChI:  InChI=1S/C60H83N19O12S2/c1-34(51(84)71-41(14-10-28-69-59(65)66)52(85)70-40(50(64)83)13-6-9-27-68-49(63)37-17-19-38(20-18-37)77-78-67)79(2)57(90)46-32-92-93-33-60(25-7-8-26-60)58(91)76-44(30-36-15-21-39(80)22-16-36)55(88)73-43(29-35-11-4-3-5-12-35)54(87)72-42(23-24-47(61)81)53(86)74-45(31-48(62)82)56(89)75-46/h3-5,11-12,15-22,34,40-46,80H,6-10,13-14,23-33H2,1-2H3,(H2,61,81)(H2,62,82)(H2,63,68)(H2,64,83)(H,70,85)(H,71,84)(H,72,87)(H,73,88)(H,74,86)(H,75,89)(H,76,91)(H4,65,66,69)/t34-,40-,41-,42-,43-,44-,45-,46+/m0/s1

Standard InChI Key:  MBILICODPJKFNE-DYRRNQNHSA-N

Molfile:  

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M  CHG  2  15   1  26  -1
M  END

Alternative Forms

1. Parent:

   

   ALA2028983

   (10S,13S,16S,19S,22S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[amino-(4-azidophenyl)methylidene]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-13-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-benzyl-22-

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: 1326.58

Molecular Weight (Monoisotopic): 1325.5910

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. Barbeau D, Guay S, Neugebauer W, Escher E..  (1992)  Preparation and biological activities of potential vasopressin photoaffinity labels.,  35  (1): [PMID:1732523] [10.1021/jm00079a020]

2. Barbeau D, Guay S, Neugebauer W, Escher E..  (1992)  Preparation and biological activities of potential vasopressin photoaffinity labels.,  35  (1): [PMID:1732523] [10.1021/jm00079a020]

Source

Source(1):

• Scientific Literature