ID: ALA2376434

Max Phase: Preclinical

Molecular Formula: C25H36N4

Molecular Weight: 392.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCn1cc(CN(CC)CC)c2cc(-c3cncnc3)ccc21

Standard InChI:  InChI=1S/C25H36N4/c1-4-7-8-9-10-11-14-29-19-23(18-28(5-2)6-3)24-15-21(12-13-25(24)29)22-16-26-20-27-17-22/h12-13,15-17,19-20H,4-11,14,18H2,1-3H3

Standard InChI Key:  VAOWXFUTILSXBR-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: 392.59

Molecular Weight (Monoisotopic): 392.2940

AlogP: 6.30

#Rotatable Bonds: 12

Polar Surface Area: 33.95

Molecular Species: BASE

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.43

CX LogP: 5.78

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -1.21

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