ID: ALA4209614

Max Phase: Preclinical

Molecular Formula: C27H29N5O3

Molecular Weight: 471.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](N[C@H]1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1)C(=O)O

Standard InChI:  InChI=1S/C27H29N5O3/c1-17(27(33)34)31-19-9-11-20(12-10-19)32-15-23(24-25(28)29-16-30-26(24)32)18-7-13-22(14-8-18)35-21-5-3-2-4-6-21/h2-8,13-17,19-20,31H,9-12H2,1H3,(H,33,34)(H2,28,29,30)/t17-,19-,20+/m0/s1

Standard InChI Key:  POLFXOSYBGYACO-YSIASYRMSA-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: 471.56

Molecular Weight (Monoisotopic): 471.2270

AlogP: 5.02

#Rotatable Bonds: 7

Polar Surface Area: 115.29

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.19

CX Basic pKa: 10.83

CX LogP: 1.95

CX LogD: 1.77

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -0.41

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