ID: ALA4778543

Max Phase: Preclinical

Molecular Formula: C30H34N4O5

Molecular Weight: 530.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1(CNC(=O)COc2cccc3c2CCCC3=O)CCN(C(=O)CCc2nc3ccccc3[nH]c2=O)CC1

Standard InChI:  InChI=1S/C30H34N4O5/c1-30(19-31-27(36)18-39-26-11-5-6-20-21(26)7-4-10-25(20)35)14-16-34(17-15-30)28(37)13-12-24-29(38)33-23-9-3-2-8-22(23)32-24/h2-3,5-6,8-9,11H,4,7,10,12-19H2,1H3,(H,31,36)(H,33,38)

Standard InChI Key:  HJVXIFWCJWCZMH-UHFFFAOYSA-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: 530.63

Molecular Weight (Monoisotopic): 530.2529

AlogP: 3.20

#Rotatable Bonds: 8

Polar Surface Area: 121.46

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.54

CX Basic pKa: 1.46

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.46

Np Likeness Score: -1.08

References

1. Lemke M,Ravenscroft H,Rueb NJ,Kireev D,Ferraris D,Franzini RM.  (2020)  Integrating DNA-encoded chemical libraries with virtual combinatorial library screening: Optimizing a PARP10 inhibitor.,  30  (19): [PMID:32768646] [10.1016/j.bmcl.2020.127464]

Source

Source(1):

• Scientific Literature