ID: ALA4216680

Max Phase: Preclinical

Molecular Formula: C29H31N5O3

Molecular Weight: 497.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N2CCC[C@@H]2C(=O)O)CC1

Standard InChI:  InChI=1S/C29H31N5O3/c30-27-26-24(19-8-14-23(15-9-19)37-22-5-2-1-3-6-22)17-34(28(26)32-18-31-27)21-12-10-20(11-13-21)33-16-4-7-25(33)29(35)36/h1-3,5-6,8-9,14-15,17-18,20-21,25H,4,7,10-13,16H2,(H,35,36)(H2,30,31,32)/t20-,21+,25-/m1/s1

Standard InChI Key:  DORRCVAXQFZOLU-TYBLODHISA-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: 497.60

Molecular Weight (Monoisotopic): 497.2427

AlogP: 5.51

#Rotatable Bonds: 6

Polar Surface Area: 106.50

Molecular Species: ZWITTERION

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.89

CX Basic pKa: 11.08

CX LogP: 2.13

CX LogD: 1.94

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -0.35

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