ID: ALA2376504

Max Phase: Preclinical

Molecular Formula: C25H37N5

Molecular Weight: 407.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cnc(N)nc3)ccc21

Standard InChI:  InChI=1S/C25H37N5/c1-4-7-8-9-10-11-14-30-19-22(18-29(5-2)6-3)23-15-20(12-13-24(23)30)21-16-27-25(26)28-17-21/h12-13,15-17,19H,4-11,14,18H2,1-3H3,(H2,26,27,28)

Standard InChI Key:  HKAUEDVXIIXVGY-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: 407.61

Molecular Weight (Monoisotopic): 407.3049

AlogP: 5.88

#Rotatable Bonds: 12

Polar Surface Area: 59.97

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.44

CX LogP: 5.63

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.10

References

1. 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