ID: ALA5303541

Max Phase: Preclinical

Molecular Formula: C42H49N11O7

Molecular Weight: 819.92

Representations

Canonical SMILES:  CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n1C1CCCC1

Standard InChI:  InChI=1S/C42H49N11O7/c1-49(2)40(58)31-22-26-23-45-42(48-37(26)52(31)27-8-3-4-9-27)46-33-14-12-28(24-44-33)51-20-18-50(19-21-51)17-6-5-16-43-35(55)25-60-32-11-7-10-29-36(32)41(59)53(39(29)57)30-13-15-34(54)47-38(30)56/h7,10-12,14,22-24,27,30H,3-6,8-9,13,15-21,25H2,1-2H3,(H,43,55)(H,47,54,56)(H,44,45,46,48)

Standard InChI Key:  GWLSXEHHNOBFOI-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: 819.92

Molecular Weight (Monoisotopic): 819.3816

AlogP: 2.89

#Rotatable Bonds: 14

Polar Surface Area: 204.30

Molecular Species: NEUTRAL

HBA: 14

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.28

CX Basic pKa: 8.01

CX LogP: 1.92

CX LogD: 1.22

Aromatic Rings: 4

Heavy Atoms: 60

QED Weighted: 0.12

Np Likeness Score: -1.25

References

1. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

2. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(1):

• EUbOPEN Chemogenomic Library