ID: ALA4209498

Max Phase: Preclinical

Molecular Formula: C30H35N5O3

Molecular Weight: 513.64

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H35N5O3/c1-19(2)16-26(30(36)37)34-21-10-12-22(13-11-21)35-17-25(27-28(31)32-18-33-29(27)35)20-8-14-24(15-9-20)38-23-6-4-3-5-7-23/h3-9,14-15,17-19,21-22,26,34H,10-13,16H2,1-2H3,(H,36,37)(H2,31,32,33)/t21-,22-,26-/m1/s1

Standard InChI Key:  KUUPATHXUAIQFZ-XLGIIRLISA-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: 513.64

Molecular Weight (Monoisotopic): 513.2740

AlogP: 6.05

#Rotatable Bonds: 9

Polar Surface Area: 115.29

Molecular Species: ZWITTERION

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.30

CX Basic pKa: 11.03

CX LogP: 3.21

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.25

Np Likeness Score: -0.34

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