KISS1_543

ID: ALA4588626

PubChem CID: 155567293

Max Phase: Preclinical

Molecular Formula: C49H70N16O12

Molecular Weight: 1075.20

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(N)=O

Standard InChI:  InChI=1S/C49H70N16O12/c1-27(2)19-34(43(72)58-33(42(71)57-25-40(52)69)12-8-18-56-48(53)54-3)63-49(77)65-64-47(76)36(21-28-9-5-4-6-10-28)60-46(75)38(26-66)62-45(74)37(23-39(51)68)61-44(73)35(22-30-11-7-17-55-24-30)59-41(70)32(50)20-29-13-15-31(67)16-14-29/h4-7,9-11,13-17,24,27,32-38,66-67H,8,12,18-23,25-26,50H2,1-3H3,(H2,51,68)(H2,52,69)(H,57,71)(H,58,72)(H,59,70)(H,60,75)(H,61,73)(H,62,74)(H,64,76)(H3,53,54,56)(H2,63,65,77)/t32-,33+,34+,35-,36+,37+,38+/m1/s1

Standard InChI Key:  IEMIUSHLJHUQOA-QZRIQWDPSA-N

Molfile:  

C49H70N16O12
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4588626

   KISS1-543

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: 1075.20

Molecular Weight (Monoisotopic): 1074.5359

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. SGC Frankfurt.  (2021)  Data for DCP probe KISS1-305,  [10.6019/CHEMBL4507306]

Source

Source(1):

• Donated Chemical Probes - SGC Frankfurt