ID: ALA5278372

Max Phase: Preclinical

Molecular Formula: C46H51N13O7

Molecular Weight: 898.00

Representations

Canonical SMILES:  CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(Cc5cn(CCCCCC(=O)Nc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)nn5)CC4)cn3)nc2n(C2CCCC2)c1=O

Standard InChI:  InChI=1S/C46H51N13O7/c1-27-33-24-48-46(52-41(33)58(30-9-5-6-10-30)44(65)39(27)28(2)60)50-36-16-14-31(23-47-36)56-21-19-55(20-22-56)25-29-26-57(54-53-29)18-7-3-4-13-37(61)49-34-12-8-11-32-40(34)45(66)59(43(32)64)35-15-17-38(62)51-42(35)63/h8,11-12,14,16,23-24,26,30,35H,3-7,9-10,13,15,17-22,25H2,1-2H3,(H,49,61)(H,51,62,63)(H,47,48,50,52)

Standard InChI Key:  JSJGLYIYFOFJTA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 898.00

Molecular Weight (Monoisotopic): 897.4034

AlogP: 4.07

#Rotatable Bonds: 15

Polar Surface Area: 239.61

Molecular Species: NEUTRAL

HBA: 17

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 20

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 5.66

CX LogP: 4.03

CX LogD: 4.02

Aromatic Rings: 5

Heavy Atoms: 66

QED Weighted: 0.08

Np Likeness Score: -1.25

References

1. Marak BN, Dowarah J, Khiangte L, Singh VP..  (2020)  A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents.,  203  [PMID:32707525] [10.1016/j.ejmech.2020.112571]

Source

Source(1):

• Scientific Literature