ID: ALA4579344

Max Phase: Preclinical

Molecular Formula: C20H29N7O

Molecular Weight: 383.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(C)c(CNc2nc(N[C@@H](C)[C@@H](C)O)nc3c2ncn3C(C)C)cn1

Standard InChI:  InChI=1S/C20H29N7O/c1-11(2)27-10-23-17-18(22-9-16-8-21-13(4)7-12(16)3)25-20(26-19(17)27)24-14(5)15(6)28/h7-8,10-11,14-15,28H,9H2,1-6H3,(H2,22,24,25,26)/t14-,15+/m0/s1

Standard InChI Key:  PFRMQZGBTCACGO-LSDHHAIUSA-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: 383.50

Molecular Weight (Monoisotopic): 383.2434

AlogP: 3.21

#Rotatable Bonds: 7

Polar Surface Area: 100.78

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.36

CX LogP: 2.21

CX LogD: 2.18

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.79

References

1. Tadesse S, Caldon EC, Tilley W, Wang S..  (2019)  Cyclin-Dependent Kinase 2 Inhibitors in Cancer Therapy: An Update.,  62  (9): [PMID:30543440] [10.1021/acs.jmedchem.8b01469]

Source

Source(1):

• Scientific Literature