ID: ALA4553029

Max Phase: Preclinical

Molecular Formula: C37H29N3O9

Molecular Weight: 659.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(O)(COC(=O)c1ccc(C#N)cc1)[C@@H]1C[C@H](OC(=O)c2ccc(C#N)cc2)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)[C@@H]2C1

Standard InChI:  InChI=1S/C37H29N3O9/c1-36(45,20-46-33(42)23-9-5-21(17-38)6-10-23)26-14-27-32(41)31-29(16-28(47-35(31)44)25-4-3-13-40-19-25)49-37(27,2)30(15-26)48-34(43)24-11-7-22(18-39)8-12-24/h3-13,16,19,26-27,30,45H,14-15,20H2,1-2H3/t26-,27-,30-,36?,37-/m0/s1

Standard InChI Key:  WEOCJMZXRUXKAV-NSZDKMDOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 659.65

Molecular Weight (Monoisotopic): 659.1904

AlogP: 4.64

#Rotatable Bonds: 7

Polar Surface Area: 189.81

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 14.00

CX Basic pKa: 4.21

CX LogP: 4.35

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 49

QED Weighted: 0.27

Np Likeness Score: 0.62

References

1.  (2016)  Class of tricyclic analogue, preparation method and use thereof, 

Source

Source(1):

• Patent Bioactivity Data