ID: ALA4129899

Max Phase: Preclinical

Molecular Formula: C27H32ClN7O3

Molecular Weight: 538.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Cl)ccc1CC1CN/C(=N\N(C)C)CN(CC(=O)Nc2cccc(-c3cnn(C)c3)c2)C1=O

Standard InChI:  InChI=1S/C27H32ClN7O3/c1-33(2)32-25-16-35(27(37)20(13-29-25)10-19-8-9-22(28)12-24(19)38-4)17-26(36)31-23-7-5-6-18(11-23)21-14-30-34(3)15-21/h5-9,11-12,14-15,20H,10,13,16-17H2,1-4H3,(H,29,32)(H,31,36)

Standard InChI Key:  ZIDFBVMZIBEJJX-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: 538.05

Molecular Weight (Monoisotopic): 537.2255

AlogP: 2.85

#Rotatable Bonds: 8

Polar Surface Area: 104.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.32

CX Basic pKa: 7.46

CX LogP: 1.80

CX LogD: 1.47

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.43

Np Likeness Score: -1.40

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