SID99358309

ID: ALA2144127

Chembl Id: CHEMBL2144127

PubChem CID: 46903271

Max Phase: Preclinical

Molecular Formula: C34H37F3N4O4

Molecular Weight: 622.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)Nc1ccccc1C(F)(F)F

Standard InChI:  InChI=1S/C34H37F3N4O4/c1-21-17-41(22(2)19-42)32(43)31-30(25-13-7-10-16-28(25)40(31)4)24-12-6-5-11-23(24)20-45-29(21)18-39(3)33(44)38-27-15-9-8-14-26(27)34(35,36)37/h5-16,21-22,29,42H,17-20H2,1-4H3,(H,38,44)/t21-,22-,29-/m1/s1

Standard InChI Key:  GIYRPBNEUDIOAC-IEOSBIPESA-N

Alternative Forms

1. Parent:

   

   ALA2144127

   1-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea

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: 622.69

Molecular Weight (Monoisotopic): 622.2767

AlogP: 6.39

#Rotatable Bonds: 5

Polar Surface Area: 87.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.16

CX Basic pKa: ┄

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.27

Np Likeness Score: -0.58

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays