SID99358938

ID: ALA1883137

Chembl Id: CHEMBL1883137

PubChem CID: 46903679

Max Phase: Preclinical

Molecular Formula: C38H56N4O8

Molecular Weight: 696.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CCCCCC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1)OCCCC[C@@H](C)O2

Standard InChI:  InChI=1S/C38H56N4O8/c1-6-48-36(45)19-12-8-11-18-35(44)39-31-20-21-33-32(23-31)37(46)42(28(3)26-43)24-27(2)34(49-22-14-13-15-29(4)50-33)25-41(5)38(47)40-30-16-9-7-10-17-30/h7,9-10,16-17,20-21,23,27-29,34,43H,6,8,11-15,18-19,22,24-26H2,1-5H3,(H,39,44)(H,40,47)/t27-,28+,29+,34+/m0/s1

Standard InChI Key:  SONJGQFVXAWFFE-PNDGRJAASA-N

Alternative Forms

1. Parent:

   

   ALA1883137

   ethyl 7-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(phenylcarbamoyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]amino]-7-oxoheptanoate

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: 696.89

Molecular Weight (Monoisotopic): 696.4098

AlogP: 6.10

#Rotatable Bonds: 13

Polar Surface Area: 146.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.37

CX Basic pKa: ┄

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.17

Np Likeness Score: -0.53

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays