ID: ALA4216163

Max Phase: Preclinical

Molecular Formula: C33H33N5O3

Molecular Weight: 547.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@@H](Cc2ccccc2)C(=O)O)CC1

Standard InChI:  InChI=1S/C33H33N5O3/c34-31-30-28(23-11-17-27(18-12-23)41-26-9-5-2-6-10-26)20-38(32(30)36-21-35-31)25-15-13-24(14-16-25)37-29(33(39)40)19-22-7-3-1-4-8-22/h1-12,17-18,20-21,24-25,29,37H,13-16,19H2,(H,39,40)(H2,34,35,36)/t24-,25-,29-/m0/s1

Standard InChI Key:  XLRGWOQAKMIFSL-QEMZJVQQSA-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: 547.66

Molecular Weight (Monoisotopic): 547.2583

AlogP: 6.24

#Rotatable Bonds: 9

Polar Surface Area: 115.29

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.16

CX Basic pKa: 10.93

CX LogP: 3.61

CX LogD: 3.42

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.33

References

1. Koda Y, Kikuzato K, Mikuni J, Tanaka A, Yuki H, Honma T, Tomabechi Y, Kukimoto-Niino M, Shirouzu M, Shirai F, Koyama H..  (2017)  Identification of pyrrolo[2,3-d]pyrimidines as potent HCK and FLT3-ITD dual inhibitors.,  27  (22): [PMID:29037944] [10.1016/j.bmcl.2017.10.012]

Source

Source(1):

• Scientific Literature