ID: ALA4215201

Max Phase: Preclinical

Molecular Formula: C27H29N5O4

Molecular Weight: 487.56

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H29N5O4/c28-25-24-22(17-6-12-21(13-7-17)36-20-4-2-1-3-5-20)14-32(26(24)30-16-29-25)19-10-8-18(9-11-19)31-23(15-33)27(34)35/h1-7,12-14,16,18-19,23,31,33H,8-11,15H2,(H,34,35)(H2,28,29,30)/t18-,19-,23-/m1/s1

Standard InChI Key:  REFXTMLPVWSINW-DNVFCKCGSA-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: 487.56

Molecular Weight (Monoisotopic): 487.2220

AlogP: 3.99

#Rotatable Bonds: 8

Polar Surface Area: 135.52

Molecular Species: ZWITTERION

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.00

CX Basic pKa: 10.25

CX LogP: 0.89

CX LogD: 0.72

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -0.30

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