SID85200831

ID: ALA1974650

PubChem CID: 44201953

Max Phase: Preclinical

Molecular Formula: C31H46N2O7

Molecular Weight: 558.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)C[C@H]1C/C=C\C[C@H](CC(=O)N[C@@H](CO)Cc2ccccc2)C(=O)N[C@H](C(C)(C)C)COC1=O

Standard InChI:  InChI=1S/C31H46N2O7/c1-30(2,3)25-20-39-29(38)23(18-27(36)40-31(4,5)6)15-11-10-14-22(28(37)33-25)17-26(35)32-24(19-34)16-21-12-8-7-9-13-21/h7-13,22-25,34H,14-20H2,1-6H3,(H,32,35)(H,33,37)/b11-10-/t22-,23-,24-,25+/m1/s1

Standard InChI Key:  CFKXLZMHZOCZAV-DFWHHEQISA-N

Molfile:  

     RDKit          2D

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 39 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1974650

   tert-butyl 2-[(3R,6R,8Z,11R)-3-tert-butyl-6-[2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 558.72

Molecular Weight (Monoisotopic): 558.3305

AlogP: 3.48

#Rotatable Bonds: 8

Polar Surface Area: 131.03

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.96

CX Basic pKa: ┄

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: 0.33

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays