ID: ALA4848546

Max Phase: Preclinical

Molecular Formula: C42H53N7O12

Molecular Weight: 847.92

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(COCCOCCOCCOc1cccc(CC(=O)Nc2cc(C3CCC3)[nH]n2)c1)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C42H53N7O12/c50-36-11-10-34(40(53)46-36)49-41(54)31-8-3-9-32(39(31)42(49)55)43-12-14-56-16-17-57-15-13-44-38(52)27-60-21-20-58-18-19-59-22-23-61-30-7-1-4-28(24-30)25-37(51)45-35-26-33(47-48-35)29-5-2-6-29/h1,3-4,7-9,24,26,29,34,43H,2,5-6,10-23,25,27H2,(H,44,52)(H,46,50,53)(H2,45,47,48,51)

Standard InChI Key:  IOUUJWIVFRUJSI-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: 847.92

Molecular Weight (Monoisotopic): 847.3752

AlogP: 1.95

#Rotatable Bonds: 27

Polar Surface Area: 237.84

Molecular Species: NEUTRAL

HBA: 14

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.13

CX Basic pKa: 2.08

CX LogP: 1.48

CX LogD: 1.48

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.05

Np Likeness Score: -1.01

References

1. King HM, Rana S, Kubica SP, Mallareddy JR, Kizhake S, Ezell EL, Zahid M, Naldrett MJ, Alvarez S, Law HC, Woods NT, Natarajan A..  (2021)  Aminopyrazole based CDK9 PROTAC sensitizes pancreatic cancer cells to venetoclax.,  43  [PMID:33895280] [10.1016/j.bmcl.2021.128061]

Source

Source(1):

• Scientific Literature