ID: ALA5281217

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O

Molecular Weight: 366.85

Representations

Canonical SMILES:  CC1N[C@H](C(=O)N/N=C/c2ccc(Cl)cc2)Cc2c1[nH]c1ccccc21

Standard InChI:  InChI=1S/C20H19ClN4O/c1-12-19-16(15-4-2-3-5-17(15)24-19)10-18(23-12)20(26)25-22-11-13-6-8-14(21)9-7-13/h2-9,11-12,18,23-24H,10H2,1H3,(H,25,26)/b22-11+/t12?,18-/m0/s1

Standard InChI Key:  KMNVHTXBKWKMBA-KMRULJOSSA-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: 366.85

Molecular Weight (Monoisotopic): 366.1247

AlogP: 3.55

#Rotatable Bonds: 3

Polar Surface Area: 69.28

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.67

CX Basic pKa: 7.21

CX LogP: 3.63

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.49

Np Likeness Score: -0.53

References

1. Wang J, Gong F, Liang T, Xie Z, Yang Y, Cao C, Gao J, Lu T, Chen X..  (2021)  A review of synthetic bioactive tetrahydro-β-carbolines: A medicinal chemistry perspective.,  225  [PMID:34479038] [10.1016/j.ejmech.2021.113815]

Source

Source(1):

• Scientific Literature