N-(9-((4-(ethylsulfonamido)-2-methoxyphenyl)amino)acridin-3-yl)-5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamide

ID: ALA5291492

Chembl Id: CHEMBL5291492

Max Phase: Preclinical

Molecular Formula: C32H36N6O5S2

Molecular Weight: 648.81

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc(NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)ccc23)c(OC)c1

Standard InChI:  InChI=1S/C32H36N6O5S2/c1-3-45(41,42)38-20-13-15-24(27(17-20)43-2)35-30-21-8-4-5-9-23(21)34-25-16-19(12-14-22(25)30)33-29(39)11-7-6-10-28-31-26(18-44-28)36-32(40)37-31/h4-5,8-9,12-17,26,28,31,38H,3,6-7,10-11,18H2,1-2H3,(H,33,39)(H,34,35)(H2,36,37,40)/t26-,28-,31-/m0/s1

Standard InChI Key:  CRISMKLFTPEHRU-ZBQRRTSWSA-N

Alternative Forms

1. Parent:

   

   ALA5291492

   ---

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

Calculated Properties

Molecular Weight: 648.81

Molecular Weight (Monoisotopic): 648.2189

AlogP: 5.57

#Rotatable Bonds: 12

Polar Surface Area: 150.55

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.10

CX Basic pKa: 8.09

CX LogP: 3.45

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.08

Np Likeness Score: -1.20

References

1. Prakash R, Goodlett DW, Varghese S, Andrys J, Gbadamosi FA, Arriaza RH, Patel M, Tiwari PB, Borowski T, Chruszcz M, Shimizu LS, Upadhyay G..  (2023)  Development of fluorophore labeled or biotinylated anticancer small molecule NSC243928.,  79  [PMID:36680947] [10.1016/j.bmc.2023.117171]

Source

Source(1):

• Scientific Literature