SID85201820

ID: ALA1729592

Chembl Id: CHEMBL1729592

PubChem CID: 44202899

Max Phase: Preclinical

Molecular Formula: C26H33F3N4O4

Molecular Weight: 522.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(cccc2N(C)C)C1=O

Standard InChI:  InChI=1S/C26H33F3N4O4/c1-16-13-33(17(2)15-34)24(35)20-7-6-8-21(31(3)4)23(20)37-22(16)14-32(5)25(36)30-19-11-9-18(10-12-19)26(27,28)29/h6-12,16-17,22,34H,13-15H2,1-5H3,(H,30,36)/t16-,17+,22+/m0/s1

Standard InChI Key:  UASMVRRVZNRGSL-GSHUGGBRSA-N

Alternative Forms

1. Parent:

   

   ALA1729592

   1-[[(2S,3S)-10-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(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: 522.57

Molecular Weight (Monoisotopic): 522.2454

AlogP: 4.16

#Rotatable Bonds: 6

Polar Surface Area: 85.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.38

CX Basic pKa: 2.66

CX LogP: 3.41

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.60

Np Likeness Score: -0.77

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays