ID: ALA4853155

Max Phase: Preclinical

Molecular Formula: C22H25ClN6O2

Molecular Weight: 440.94

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N1CCN([C@H]2C[C@@H](n3cc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)C2)CC1

Standard InChI:  InChI=1S/C22H25ClN6O2/c1-13(30)27-4-6-28(7-5-27)15-9-16(10-15)29-11-17(14-2-3-18(23)19(31)8-14)20-21(24)25-12-26-22(20)29/h2-3,8,11-12,15-16,31H,4-7,9-10H2,1H3,(H2,24,25,26)/t15-,16+

Standard InChI Key:  HLOASMXRJBZZAG-IYBDPMFKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 440.94

Molecular Weight (Monoisotopic): 440.1728

AlogP: 2.91

#Rotatable Bonds: 3

Polar Surface Area: 100.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.45

CX Basic pKa: 8.05

CX LogP: 0.97

CX LogD: 0.92

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.65

Np Likeness Score: -0.51

References

1. Mathison CJN, Yang Y, Nelson J, Huang Z, Jiang J, Chianelli D, Rucker PV, Roland J, Xie YF, Epple R, Bursulaya B, Lee C, Gao MY, Shaffer J, Briones S, Sarkisova Y, Galkin A, Li L, Li N, Li C, Hua S, Kasibhatla S, Kinyamu-Akunda J, Kikkawa R, Molteni V, Tellew JE..  (2021)  Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3-d]pyrimidine RET Inhibitors.,  12  (12.0): [PMID:34917254] [10.1021/acsmedchemlett.1c00450]

Source

Source(1):

• Scientific Literature