ID: ALA3798033

Max Phase: Preclinical

Molecular Formula: C22H26FN5O3

Molecular Weight: 427.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCNCC1

Standard InChI:  InChI=1S/C22H26FN5O3/c1-14-18(29)4-3-16(23)21(14)27-22-15-11-19(30-2)20(12-17(15)25-13-26-22)31-10-9-28-7-5-24-6-8-28/h3-4,11-13,24,29H,5-10H2,1-2H3,(H,25,26,27)

Standard InChI Key:  MGXSMRPRPKBBNM-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: 427.48

Molecular Weight (Monoisotopic): 427.2020

AlogP: 2.82

#Rotatable Bonds: 7

Polar Surface Area: 91.77

Molecular Species: BASE

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.85

CX Basic pKa: 9.10

CX LogP: 2.49

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.53

Np Likeness Score: -0.98

References

1. Jordan AM, Begum H, Fairweather E, Fritzl S, Goldberg K, Hopkins GV, Hamilton NM, Lyons AJ, March HN, Newton R, Small HF, Vishwanath S, Waddell ID, Waszkowycz B, Watson AJ, Ogilvie DJ..  (2016)  Anilinoquinazoline inhibitors of the RET kinase domain-Elaboration of the 7-position.,  26  (11): [PMID:27086121] [10.1016/j.bmcl.2016.03.100]

Source

Source(1):

• Scientific Literature