ID: ALA4646882

Max Phase: Preclinical

Molecular Formula: C29H35N7O3

Molecular Weight: 529.65

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C(C)C

Standard InChI:  InChI=1S/C29H35N7O3/c1-18(2)36-24-17-30-29(33-26(24)35(4)23-9-7-6-8-21(23)28(36)38)32-22-11-10-19(16-25(22)39-5)27(37)31-20-12-14-34(3)15-13-20/h6-11,16-18,20H,12-15H2,1-5H3,(H,31,37)(H,30,32,33)

Standard InChI Key:  ZQUIUVSYHRHZHW-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: 529.65

Molecular Weight (Monoisotopic): 529.2801

AlogP: 4.19

#Rotatable Bonds: 6

Polar Surface Area: 102.93

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.18

CX Basic pKa: 8.57

CX LogP: 3.13

CX LogD: 1.93

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.49

Np Likeness Score: -1.23

References

1. Ferguson FM, Liu Y, Harshbarger W, Huang L, Wang J, Deng X, Capuzzi SJ, Muratov EN, Tropsha A, Muthuswamy S, Westover KD, Gray NS..  (2020)  Synthesis and Structure-Activity Relationships of DCLK1 Kinase Inhibitors Based on a 5,11-Dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one Scaffold.,  63  (14): [PMID:32530623] [10.1021/acs.jmedchem.0c00596]

Source

Source(1):

• Scientific Literature