ID: ALA4207885

Max Phase: Preclinical

Molecular Formula: C28H29N5O3

Molecular Weight: 483.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@@H](N[C@H]2CCOC2=O)CC1

Standard InChI:  InChI=1S/C28H29N5O3/c29-26-25-23(18-6-12-22(13-7-18)36-21-4-2-1-3-5-21)16-33(27(25)31-17-30-26)20-10-8-19(9-11-20)32-24-14-15-35-28(24)34/h1-7,12-13,16-17,19-20,24,32H,8-11,14-15H2,(H2,29,30,31)/t19-,20+,24-/m0/s1

Standard InChI Key:  GDQTYFYNHJDRBD-ROKPMTFOSA-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: 483.57

Molecular Weight (Monoisotopic): 483.2270

AlogP: 4.86

#Rotatable Bonds: 6

Polar Surface Area: 104.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.99

CX LogP: 4.12

CX LogD: 3.97

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -0.45

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