SID131453264

ID: ALA2359686

Chembl Id: CHEMBL2359686

PubChem CID: 54656821

Max Phase: Preclinical

Molecular Formula: C25H26N4O6

Molecular Weight: 478.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3C(=O)N2C)O1

Standard InChI:  InChI=1S/C25H26N4O6/c1-29-20-9-8-18(12-23(30)33-2)35-22(20)14-34-21-10-7-17(11-19(21)24(29)31)28-25(32)27-16-5-3-15(13-26)4-6-16/h3-7,10-11,18,20,22H,8-9,12,14H2,1-2H3,(H2,27,28,32)/t18-,20-,22-/m1/s1

Standard InChI Key:  JVDYZGHDAOZRIF-SYYKKAFVSA-N

Alternative Forms

1. Parent:

   

   ALA2359686

   methyl 2-[(2R,4aR,12aS)-8-[(4-cyanophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-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: 478.51

Molecular Weight (Monoisotopic): 478.1852

AlogP: 3.15

#Rotatable Bonds: 4

Polar Surface Area: 129.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.47

CX Basic pKa: ┄

CX LogP: 2.34

CX LogD: 2.34

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.65

Np Likeness Score: -0.44

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays