ID: ALA4537638

Max Phase: Preclinical

Molecular Formula: C36H43N3O7

Molecular Weight: 629.75

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)c2ccc(NC(=O)OC(C)(C)C)cc2)CC1

Standard InChI:  InChI=1S/C36H43N3O7/c1-36(2,3)46-35(43)37-29-14-12-28(13-15-29)33(41)39-20-18-26(19-21-39)23-32(40)38-31(34(42)44-4)22-25-10-16-30(17-11-25)45-24-27-8-6-5-7-9-27/h5-17,26,31H,18-24H2,1-4H3,(H,37,43)(H,38,40)/t31-/m0/s1

Standard InChI Key:  BDQZMELLNUCBHQ-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: 629.75

Molecular Weight (Monoisotopic): 629.3101

AlogP: 5.76

#Rotatable Bonds: 11

Polar Surface Area: 123.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.96

CX Basic pKa:

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.26

Np Likeness Score: -0.95

References

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

Source

Source(1):

• Patent Bioactivity Data