ID: ALA4647792

Max Phase: Preclinical

Molecular Formula: C31H38N8O3

Molecular Weight: 570.70

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C

Standard InChI:  InChI=1S/C31H38N8O3/c1-35-13-11-22(12-14-35)38-15-17-39(18-16-38)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)

Standard InChI Key:  GBGQVKUZCXSIOV-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: 570.70

Molecular Weight (Monoisotopic): 570.3067

AlogP: 3.44

#Rotatable Bonds: 5

Polar Surface Area: 97.38

Molecular Species: BASE

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.18

CX Basic pKa: 8.81

CX LogP: 2.42

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.49

Np Likeness Score: -1.18

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