ID: ALA4095003

Max Phase: Preclinical

Molecular Formula: C24H17ClN8O

Molecular Weight: 468.91

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc2c(c1)[nH]c(=O)n2[C@H]1C[C@H](c2nnc(-c3ccncn3)n2-c2ccccc2Cl)C1

Standard InChI:  InChI=1S/C24H17ClN8O/c25-17-3-1-2-4-20(17)33-22(30-31-23(33)18-7-8-27-13-28-18)15-10-16(11-15)32-21-6-5-14(12-26)9-19(21)29-24(32)34/h1-9,13,15-16H,10-11H2,(H,29,34)/t15-,16-

Standard InChI Key:  MYNRZMIPPXBMLY-WKILWMFISA-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: 468.91

Molecular Weight (Monoisotopic): 468.1214

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 118.07

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.73

CX Basic pKa: 0.99

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.67

References

1. Anumala UR, Waaler J, Nkizinkiko Y, Ignatev A, Lazarow K, Lindemann P, Olsen PA, Murthy S, Obaji E, Majouga AG, Leonov S, von Kries JP, Lehtiö L, Krauss S, Nazaré M..  (2017)  Discovery of a Novel Series of Tankyrase Inhibitors by a Hybridization Approach.,  60  (24): [PMID:29155568] [10.1021/acs.jmedchem.7b00883]

2. Waaler J, Leenders RGG, Sowa ST, Alam Brinch S, Lycke M, Nieczypor P, Aertssen S, Murthy S, Galera-Prat A, Damen E, Wegert A, Nazaré M, Lehtiö L, Krauss S..  (2020)  Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor.,  63  (13): [PMID:32511917] [10.1021/acs.jmedchem.0c00208]

3. Waaler J, Leenders RGG, Sowa ST, Alam Brinch S, Lycke M, Nieczypor P, Aertssen S, Murthy S, Galera-Prat A, Damen E, Wegert A, Nazaré M, Lehtiö L, Krauss S..  (2020)  Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor.,  63  (13): [PMID:32511917] [10.1021/acs.jmedchem.0c00208]

4. Waaler J, Leenders RGG, Sowa ST, Alam Brinch S, Lycke M, Nieczypor P, Aertssen S, Murthy S, Galera-Prat A, Damen E, Wegert A, Nazaré M, Lehtiö L, Krauss S..  (2020)  Preclinical Lead Optimization of a 1,2,4-Triazole Based Tankyrase Inhibitor.,  63  (13): [PMID:32511917] [10.1021/acs.jmedchem.0c00208]

Source

Source(1):

• Scientific Literature