ID: ALA3735657

Max Phase: Preclinical

Molecular Formula: C24H27N5O4

Molecular Weight: 449.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCOc1ccc2c(c1C(C)N1CCNCC1)O/C(=C\c1n[nH]c3ncccc13)C2=O

Standard InChI:  InChI=1S/C24H27N5O4/c1-15(29-10-8-25-9-11-29)21-19(32-13-12-31-2)6-5-17-22(30)20(33-23(17)21)14-18-16-4-3-7-26-24(16)28-27-18/h3-7,14-15,25H,8-13H2,1-2H3,(H,26,27,28)/b20-14-

Standard InChI Key:  YMXYBWOECVATQB-ZHZULCJRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 449.51

Molecular Weight (Monoisotopic): 449.2063

AlogP: 2.57

#Rotatable Bonds: 7

Polar Surface Area: 101.60

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.92

CX Basic pKa: 9.10

CX LogP: 1.42

CX LogD: -0.18

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -0.84

References

1. Nakano H, Hasegawa T, Saito N, Furukawa K, Mukaida N, Kojima H, Okabe T, Nagano T..  (2015)  Design and synthesis of an in vivo-efficacious PIM3 kinase inhibitor as a candidate anti-pancreatic cancer agent.,  25  (24): [PMID:26547690] [10.1016/j.bmcl.2015.10.098]

Source

Source(1):

• Scientific Literature