ID: ALA5179365

Max Phase: Preclinical

Molecular Formula: C23H23BrN4O

Molecular Weight: 451.37

Representations

Canonical SMILES:  O=C(NCCN1CCCCC1)c1c2cc(Br)ccc2nc2c1[nH]c1ccccc12

Standard InChI:  InChI=1S/C23H23BrN4O/c24-15-8-9-19-17(14-15)20(23(29)25-10-13-28-11-4-1-5-12-28)22-21(26-19)16-6-2-3-7-18(16)27-22/h2-3,6-9,14,27H,1,4-5,10-13H2,(H,25,29)

Standard InChI Key:  LZWCTTIRQUVGTO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 451.37

Molecular Weight (Monoisotopic): 450.1055

AlogP: 4.85

#Rotatable Bonds: 4

Polar Surface Area: 61.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.40

CX Basic pKa: 8.49

CX LogP: 4.35

CX LogD: 3.23

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.03

References

1. Nuthakki VK, Mudududdla R, Bharate SB..  (2022)  Role of basic aminoalkyl chains in the lead optimization of Indoloquinoline alkaloids.,  227  [PMID:34710743] [10.1016/j.ejmech.2021.113938]

Source

Source(1):

• Scientific Literature