Pen(Acm)AQFRKEKETFC(Acm)-OH

ID: ALA2371879

PubChem CID: 73345606

Max Phase: Preclinical

Molecular Formula: C70H110N20O21S2

Molecular Weight: 1631.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)NSC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](N)C(C)(C)SNC(C)=O)[C@@H](C)O)C(=O)O

Standard InChI:  InChI=1S/C70H110N20O21S2/c1-37(78-67(109)56(74)70(5,6)113-90-40(4)93)57(99)79-46(25-28-52(73)94)62(104)85-49(34-41-18-9-7-10-19-41)64(106)82-45(24-17-33-77-69(75)76)60(102)80-43(22-13-15-31-71)58(100)83-47(26-29-53(95)96)61(103)81-44(23-14-16-32-72)59(101)84-48(27-30-54(97)98)63(105)88-55(38(2)91)66(108)86-50(35-42-20-11-8-12-21-42)65(107)87-51(68(110)111)36-112-89-39(3)92/h7-12,18-21,37-38,43-51,55-56,91H,13-17,22-36,71-72,74H2,1-6H3,(H2,73,94)(H,78,109)(H,79,99)(H,80,102)(H,81,103)(H,82,106)(H,83,100)(H,84,101)(H,85,104)(H,86,108)(H,87,107)(H,88,105)(H,89,92)(H,90,93)(H,95,96)(H,97,98)(H,110,111)(H4,75,76,77)/t37-,38+,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-/m0/s1

Standard InChI Key:  MMKCVQQVOZYQNY-GJMIYYEFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2371879

   H-D-Pen(NHAc)(NHAc)-Ala-Gln-Phe-Arg-Lys-Glu-Lys-Glu-Thr-Phe-Cys(NHAc)(NHAc)-OH

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1631.90

Molecular Weight (Monoisotopic): 1630.7596

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. Liu J, Ying J, Chow VT, Hruby VJ, Satyanarayanajois SD..  (2005)  Structure-activity studies of peptides from the "hot-spot" region of human CD2 protein: development of peptides for immunomodulation.,  48  (20): [PMID:16190751] [10.1021/jm0503547]

Source

Source(1):

• Scientific Literature