ID: ALA4213372

Max Phase: Preclinical

Molecular Formula: C29H35N5O

Molecular Weight: 469.63

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C29H35N5O/c1-20(2)16-17-31-22-10-12-23(13-11-22)34-18-26(27-28(30)32-19-33-29(27)34)21-8-14-25(15-9-21)35-24-6-4-3-5-7-24/h3-9,14-15,18-20,22-23,31H,10-13,16-17H2,1-2H3,(H2,30,32,33)/t22-,23+

Standard InChI Key:  DEFQAMZNXBZPPX-ZRZAMGCNSA-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: 469.63

Molecular Weight (Monoisotopic): 469.2842

AlogP: 6.59

#Rotatable Bonds: 8

Polar Surface Area: 77.99

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 10.94

CX LogP: 6.00

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -0.44

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