NA

ID: ALA4855070

Chembl Id: CHEMBL4855070

PubChem CID: 164617975

Max Phase: Preclinical

Molecular Formula: C51H84N16O23S3

Molecular Weight: 1385.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(N)=O

Standard InChI:  InChI=1S/C51H84N16O23S3/c1-22(41(54)80)57-44(83)27(9-11-38(76)77)63-50(89)33(21-92)60-36(73)18-56-43(82)30(16-39(78)79)65-45(84)28(12-14-93-4)59-35(72)17-55-42(81)26(8-10-37(74)75)62-48(87)31(19-68)66-51(90)40(23(2)69)67-46(85)25(7-5-6-13-52)61-47(86)29(15-34(53)71)64-49(88)32(20-91)58-24(3)70/h22-23,25-33,40,68-69,91-92H,5-21,52H2,1-4H3,(H2,53,71)(H2,54,80)(H,55,81)(H,56,82)(H,57,83)(H,58,70)(H,59,72)(H,60,73)(H,61,86)(H,62,87)(H,63,89)(H,64,88)(H,65,84)(H,66,90)(H,67,85)(H,74,75)(H,76,77)(H,78,79)/t22-,23+,25-,26-,27-,28-,29-,30-,31-,32-,33-,40-/m0/s1

Standard InChI Key:  IDTPNLQTPNBRMZ-WRUREBDJSA-N

Alternative Forms

1. Parent:

   

   ALA4855070

   ---

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: 1385.52

Molecular Weight (Monoisotopic): 1384.5057

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.  (2015)  Antagonistic peptides for frizzled-1 and frizzled-2, 

2.  (2013)  Antagonistic peptides for frizzled-1 and frizzled-2, 

Source

Source(1):

• Patent Bioactivity Data