ID: ALA1258659

Max Phase: Preclinical

Molecular Formula: C28H40N2

Molecular Weight: 404.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cccc(C)c3)ccc21

Standard InChI:  InChI=1S/C28H40N2/c1-5-8-9-10-11-12-18-30-22-26(21-29(6-2)7-3)27-20-25(16-17-28(27)30)24-15-13-14-23(4)19-24/h13-17,19-20,22H,5-12,18,21H2,1-4H3

Standard InChI Key:  CKEAIXVVMPJFFT-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: 404.64

Molecular Weight (Monoisotopic): 404.3191

AlogP: 7.82

#Rotatable Bonds: 12

Polar Surface Area: 8.17

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.45

CX LogP: 8.21

CX LogD: 6.18

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.28

Np Likeness Score: -1.18

References

1. Go ML, Leow JL, Gorla SK, Schüller AP, Wang M, Casey PJ..  (2010)  Amino derivatives of indole as potent inhibitors of isoprenylcysteine carboxyl methyltransferase.,  53  (19): [PMID:20809634] [10.1021/jm1002843]

2. Ramanujulu PM, Yang T, Yap SQ, Wong FC, Casey PJ, Wang M, Go ML..  (2013)  Functionalized indoleamines as potent, drug-like inhibitors of isoprenylcysteine carboxyl methyltransferase (Icmt).,  63  [PMID:23514631] [10.1016/j.ejmech.2013.02.007]

Source

Source(1):

• Scientific Literature