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

ID: ALA2372518

PubChem CID: 73351786

Max Phase: Preclinical

Molecular Formula: C66H102N18O13S

Molecular Weight: 1387.72

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CSCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=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/C66H102N18O13S/c1-39(2)36-47(58(90)75-43(55(71)87)29-35-98-3)80-62(94)52-24-15-34-84(52)65(97)49(38-41-18-8-5-9-19-41)81-59(91)48(37-40-16-6-4-7-17-40)79-57(89)44(25-27-53(69)85)76-56(88)45(26-28-54(70)86)77-60(92)51-23-14-33-83(51)64(96)46(21-10-11-30-67)78-61(93)50-22-13-32-82(50)63(95)42(68)20-12-31-74-66(72)73/h4-9,16-19,39,42-52H,10-15,20-38,67-68H2,1-3H3,(H2,69,85)(H2,70,86)(H2,71,87)(H,75,90)(H,76,88)(H,77,92)(H,78,93)(H,79,89)(H,80,94)(H,81,91)(H4,72,73,74)/t42-,43+,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key:  UFBNSKYNZDUWSN-WLQGSEEHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2372518

   Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Pro-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: 1387.72

Molecular Weight (Monoisotopic): 1386.7594

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