pGlu-Pro-Ser-Lys-Asp-Ala-Phe-lle-Gly-Leu-Met-NH2

ID: ALA2370873

PubChem CID: 73351610

Max Phase: Preclinical

Molecular Formula: C54H85N13O15S

Molecular Weight: 1188.42

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCSC)C(N)=O

Standard InChI:  InChI=1S/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/t30-,31-,33+,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1

Standard InChI Key:  AYLPVIWBPZMVSH-NIRLULJVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2370873

   H-Pyr-Pro-Ser-Lys-Asp-Ala-Phe-Ile-Gly-Leu-D-Met-NH2

Molecule Features

Natural Product: Yes

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: 1188.42

Molecular Weight (Monoisotopic): 1187.6009

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. Wang J, Bray AM, DiPasquale AJ, Maeji N, Geysen H.  (1993)  Application of the multipin peptide synthesis technique for peptide receptor binding studies: Substance P as A model system,  3  (3): [10.1016/S0960-894X(01)80229-8]

Source

Source(1):

• Scientific Literature