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

ID: ALA2372516

PubChem CID: 73353262

Max Phase: Preclinical

Molecular Formula: C72H104N18O13S

Molecular Weight: 1461.80

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](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)C1c2ccccc2-c2ccccc21)C(N)=O

Standard InChI:  InChI=1S/C72H104N18O13S/c1-41(2)39-52(64(96)81-48(61(77)93)32-38-104-3)86-68(100)56-27-16-37-90(56)71(103)60(59-45-21-9-7-19-43(45)44-20-8-10-22-46(44)59)87-65(97)53(40-42-17-5-4-6-18-42)85-63(95)49(28-30-57(75)91)82-62(94)50(29-31-58(76)92)83-66(98)55-26-15-36-89(55)70(102)51(24-11-12-33-73)84-67(99)54-25-14-35-88(54)69(101)47(74)23-13-34-80-72(78)79/h4-10,17-22,41,47-56,59-60H,11-16,23-40,73-74H2,1-3H3,(H2,75,91)(H2,76,92)(H2,77,93)(H,81,96)(H,82,94)(H,83,98)(H,84,99)(H,85,95)(H,86,100)(H,87,97)(H4,78,79,80)/t47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,60-/m0/s1

Standard InChI Key:  GRBXFGIHXZSNPP-CRAPKXISSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2372516

   Arg-Pro-Lys-Pro-Gln-Gln-Phe-Flg-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: 1461.80

Molecular Weight (Monoisotopic): 1460.7751

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