ID: ALA4541514

Max Phase: Preclinical

Molecular Formula: C27H36ClN5O4S

Molecular Weight: 562.14

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](CN5CCN(S(C)(=O)=O)CC5)CC4)cc3n2)cc1Cl

Standard InChI:  InChI=1S/C27H36ClN5O4S/c1-36-25-16-26(37-2)23(28)15-22(25)24-18-32-9-8-21(14-27(32)30-24)29-20-6-4-19(5-7-20)17-31-10-12-33(13-11-31)38(3,34)35/h8-9,14-16,18-20,29H,4-7,10-13,17H2,1-3H3/t19-,20-

Standard InChI Key:  FXVUDEGGOVBRRX-MXVIHJGJSA-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: 562.14

Molecular Weight (Monoisotopic): 561.2177

AlogP: 4.22

#Rotatable Bonds: 8

Polar Surface Area: 88.41

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.50

CX LogP: 2.56

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.44

Np Likeness Score: -1.65

References

1.  (2018)  Bicyclic compound and use thereof for inhibiting suv39h2, 

Source

Source(1):

• Patent Bioactivity Data