ID: ALA3735412

Max Phase: Preclinical

Molecular Formula: C23H25N5O4

Molecular Weight: 435.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(c1c(OCCO)ccc2c1O/C(=C\c1n[nH]c3ncccc13)C2=O)N1CCNCC1

Standard InChI:  InChI=1S/C23H25N5O4/c1-14(28-9-7-24-8-10-28)20-18(31-12-11-29)5-4-16-21(30)19(32-22(16)20)13-17-15-3-2-6-25-23(15)27-26-17/h2-6,13-14,24,29H,7-12H2,1H3,(H,25,26,27)/b19-13-

Standard InChI Key:  SDHRLBVKYWPPJG-UYRXBGFRSA-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: 435.48

Molecular Weight (Monoisotopic): 435.1907

AlogP: 1.91

#Rotatable Bonds: 6

Polar Surface Area: 112.60

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.92

CX Basic pKa: 9.10

CX LogP: 0.78

CX LogD: -0.82

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -0.58

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