Arg-Pro-Lys-Pro-Gln-Gln-Tic-Phe-Gly-Leu-Met

ID: ALA2372444

PubChem CID: 73350272

Max Phase: Preclinical

Molecular Formula: C64H98N18O13S

Molecular Weight: 1359.67

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(N)=O

Standard InChI:  InChI=1S/C64H98N18O13S/c1-37(2)32-46(57(89)75-42(54(69)86)26-31-96-3)74-53(85)35-73-55(87)47(33-38-14-5-4-6-15-38)79-60(92)50-34-39-16-7-8-17-40(39)36-82(50)63(95)45(23-25-52(68)84)77-56(88)43(22-24-51(67)83)76-58(90)49-21-13-30-81(49)62(94)44(19-9-10-27-65)78-59(91)48-20-12-29-80(48)61(93)41(66)18-11-28-72-64(70)71/h4-8,14-17,37,41-50H,9-13,18-36,65-66H2,1-3H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,87)(H,74,85)(H,75,89)(H,76,90)(H,77,88)(H,78,91)(H,79,92)(H4,70,71,72)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key:  XIUBIMRSCFRWTN-SARDKLJWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2372444

   Arg-Pro-Lys-Pro-Gln-Gln-Tic-Phe-Gly-Leu-Met

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1359.67

Molecular Weight (Monoisotopic): 1358.7281

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. Josien H, Lavielle S, Brunissen A, Saffroy M, Torrens Y, Beaujouan JC, Glowinski J, Chassaing G..  (1994)  Design and synthesis of side-chain conformationally restricted phenylalanines and their use for structure-activity studies on tachykinin NK-1 receptor.,  37  (11): [PMID:7515443] [10.1021/jm00037a009]

Source

Source(1):

• Scientific Literature