TNYLFSPNGPIARAW

ID: ALA508295

Max Phase: Preclinical

Molecular Formula: C80H115N21O21

Molecular Weight: 1706.93

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O

Standard InChI:  InChI=1S/C80H115N21O21/c1-8-41(4)65(77(119)90-43(6)66(108)91-51(21-14-28-86-80(84)85)69(111)89-42(5)67(109)97-57(79(121)122)34-47-37-87-50-20-13-12-19-49(47)50)99-75(117)59-22-15-29-100(59)63(107)38-88-68(110)55(35-61(81)105)95-74(116)60-23-16-30-101(60)78(120)58(39-102)98-72(114)53(32-45-17-10-9-11-18-45)93-70(112)52(31-40(2)3)92-71(113)54(33-46-24-26-48(104)27-25-46)94-73(115)56(36-62(82)106)96-76(118)64(83)44(7)103/h9-13,17-20,24-27,37,40-44,51-60,64-65,87,102-104H,8,14-16,21-23,28-36,38-39,83H2,1-7H3,(H2,81,105)(H2,82,106)(H,88,110)(H,89,111)(H,90,119)(H,91,108)(H,92,113)(H,93,112)(H,94,115)(H,95,116)(H,96,118)(H,97,109)(H,98,114)(H,99,117)(H,121,122)(H4,84,85,86)/t41-,42-,43-,44-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,64-,65-/m0/s1

Standard InChI Key:  PAMIOKAAVLKMJH-ZWHMTYGSSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA508295

   ---

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: 1706.93

Molecular Weight (Monoisotopic): 1705.8576

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. Chrencik JE, Brooun A, Recht MI, Nicola G, Davis LK, Abagyan R, Widmer H, Pasquale EB, Kuhn P..  (2007)  Three-dimensional structure of the EphB2 receptor in complex with an antagonistic peptide reveals a novel mode of inhibition.,  282  (50): [PMID:17897949] [10.1074/jbc.m706340200]

Source

Source(1):

• Scientific Literature