ID: ALA4541982

Max Phase: Preclinical

Molecular Formula: C34H37N3O5

Molecular Weight: 567.69

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CCc2ccc(C#N)cc2)CC1

Standard InChI:  InChI=1S/C34H37N3O5/c1-41-34(40)31(21-26-11-14-30(15-12-26)42-24-29-5-3-2-4-6-29)36-32(38)22-27-17-19-37(20-18-27)33(39)16-13-25-7-9-28(23-35)10-8-25/h2-12,14-15,27,31H,13,16-22,24H2,1H3,(H,36,38)/t31-/m0/s1

Standard InChI Key:  TYGNFZJGTHYYBA-HKBQPEDESA-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: 567.69

Molecular Weight (Monoisotopic): 567.2733

AlogP: 4.60

#Rotatable Bonds: 12

Polar Surface Area: 108.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.24

CX Basic pKa:

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.32

Np Likeness Score: -0.85

References

1.  (2018)  Yap1 inhibitors that target the interaction of yap1 with oct4, 

Source

Source(1):

• Patent Bioactivity Data