ID: ALA2380587

Max Phase: Preclinical

Molecular Formula: C25H28N6O

Molecular Weight: 428.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Nc1cccc(-c2n[nH]c3cc(-c4cnn(C)c4)c(NC4CCCCC4)cc23)c1

Standard InChI:  InChI=1S/C25H28N6O/c1-16(32)27-20-10-6-7-17(11-20)25-22-13-23(28-19-8-4-3-5-9-19)21(12-24(22)29-30-25)18-14-26-31(2)15-18/h6-7,10-15,19,28H,3-5,8-9H2,1-2H3,(H,27,32)(H,29,30)

Standard InChI Key:  RIOJOTOJNAHBST-UHFFFAOYSA-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: 428.54

Molecular Weight (Monoisotopic): 428.2325

AlogP: 5.33

#Rotatable Bonds: 5

Polar Surface Area: 87.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.93

CX Basic pKa: 3.60

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -1.62

References

1. Kusakabe K, Ide N, Daigo Y, Tachibana Y, Itoh T, Yamamoto T, Hashizume H, Hato Y, Higashino K, Okano Y, Sato Y, Inoue M, Iguchi M, Kanazawa T, Ishioka Y, Dohi K, Kido Y, Sakamoto S, Yasuo K, Maeda M, Higaki M, Ueda K, Yoshizawa H, Baba Y, Shiota T, Murai H, Nakamura Y..  (2013)  Indazole-based potent and cell-active Mps1 kinase inhibitors: rational design from pan-kinase inhibitor anthrapyrazolone (SP600125).,  56  (11): [PMID:23634759] [10.1021/jm4000215]

Source

Source(1):

• Scientific Literature