ID: ALA4638787

Max Phase: Preclinical

Molecular Formula: C29H25N5O3

Molecular Weight: 491.55

Molecule Type: Unknown

Representations

Canonical SMILES:  Cn1c(-c2c[nH]c3cc(C#N)ccc23)nc2cc(C(=O)N3CCOC(c4ccccc4)C3CO)ccc21

Standard InChI:  InChI=1S/C29H25N5O3/c1-33-25-10-8-20(29(36)34-11-12-37-27(26(34)17-35)19-5-3-2-4-6-19)14-24(25)32-28(33)22-16-31-23-13-18(15-30)7-9-21(22)23/h2-10,13-14,16,26-27,31,35H,11-12,17H2,1H3

Standard InChI Key:  AWMXHLQMVPWYKV-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: 491.55

Molecular Weight (Monoisotopic): 491.1957

AlogP: 4.17

#Rotatable Bonds: 4

Polar Surface Area: 107.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.76

CX Basic pKa: 3.71

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: -0.75

References

1. Song M, Hwang GT..  (2020)  DNA-Encoded Library Screening as Core Platform Technology in Drug Discovery: Its Synthetic Method Development and Applications in DEL Synthesis.,  63  (13): [PMID:32039601] [10.1021/acs.jmedchem.9b01782]

Source

Source(1):

• Scientific Literature