ID: ALA4783456

Max Phase: Preclinical

Molecular Formula: C31H31N7O2

Molecular Weight: 533.64

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc(CN3CCCCC3)cc2)cc1Oc1ccc(-c2n[nH]c3ncnc(N)c23)cc1

Standard InChI:  InChI=1S/C31H31N7O2/c1-20-5-12-24(35-31(39)23-8-6-21(7-9-23)18-38-15-3-2-4-16-38)17-26(20)40-25-13-10-22(11-14-25)28-27-29(32)33-19-34-30(27)37-36-28/h5-14,17,19H,2-4,15-16,18H2,1H3,(H,35,39)(H3,32,33,34,36,37)

Standard InChI Key:  SGEMELLDQDUKRK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 533.64

Molecular Weight (Monoisotopic): 533.2539

AlogP: 5.94

#Rotatable Bonds: 7

Polar Surface Area: 122.05

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.93

CX Basic pKa: 9.28

CX LogP: 5.09

CX LogD: 4.01

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -1.32

References

1. Dong R,Zhou X,Wang M,Li W,Zhang JY,Zheng X,Tang KX,Sun LP.  (2021)  Discovery of 4-amino-1H-pyrazolo[3,4-d]pyrimidin derivatives as novel discoidin domain receptor 1 (DDR1) inhibitors.,  29  [PMID:33246255] [10.1016/j.bmc.2020.115876]

Source

Source(1):

• Scientific Literature