ID: ALA4126223

Max Phase: Preclinical

Molecular Formula: C27H30N8O2

Molecular Weight: 498.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)/N=C1/CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C(=O)C(Cc2ccccc2C#N)CN1

Standard InChI:  InChI=1S/C27H30N8O2/c1-33(2)32-25-17-35(27(37)22(14-29-25)11-19-7-4-5-8-21(19)13-28)18-26(36)31-24-10-6-9-20(12-24)23-15-30-34(3)16-23/h4-10,12,15-16,22H,11,14,17-18H2,1-3H3,(H,29,32)(H,31,36)

Standard InChI Key:  UCOBXQMPYIMXQT-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: 498.59

Molecular Weight (Monoisotopic): 498.2492

AlogP: 2.06

#Rotatable Bonds: 7

Polar Surface Area: 118.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.32

CX Basic pKa: 7.46

CX LogP: 1.21

CX LogD: 0.88

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -1.56

References

1. Murafuji H, Sugawara H, Goto M, Oyama Y, Sakai H, Imajo S, Tomoo T, Muto T..  (2018)  Structure-based drug design to overcome species differences in kallikrein 7 inhibition of 1,3,6-trisubstituted 1,4-diazepan-7-ones.,  26  (12): [PMID:29884582] [10.1016/j.bmc.2018.05.044]

Source

Source(1):

• Scientific Literature