cis-3-(2,4-dichlorophenoxy)-1-(4-((4,6-dimorpholino-1,3,5-triazin-2-yl)amino)phenyl)-4-(3-nitrophenyl)azetidin-2-one

ID: ALA4634790

PubChem CID: 156014090

Max Phase: Preclinical

Molecular Formula: C32H30Cl2N8O6

Molecular Weight: 693.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1[C@@H](Oc2ccc(Cl)cc2Cl)[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1

Standard InChI:  InChI=1S/C32H30Cl2N8O6/c33-21-4-9-26(25(34)19-21)48-28-27(20-2-1-3-24(18-20)42(44)45)41(29(28)43)23-7-5-22(6-8-23)35-30-36-31(39-10-14-46-15-11-39)38-32(37-30)40-12-16-47-17-13-40/h1-9,18-19,27-28H,10-17H2,(H,35,36,37,38)/t27-,28+/m1/s1

Standard InChI Key:  QGBFKEAHTIJYEQ-IZLXSDGUSA-N

Molfile:  

 
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M  CHG  2  46   1  48  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4634790

   ---

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

Calculated Properties

Molecular Weight: 693.55

Molecular Weight (Monoisotopic): 692.1665

AlogP: 5.04

#Rotatable Bonds: 9

Polar Surface Area: 148.32

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.48

CX Basic pKa: 7.33

CX LogP: 6.70

CX LogD: 6.43

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: -1.28

References

1. Ranjbari S, Behzadi M, Sepehri S, Dadkhah Aseman M, Jarrahpour A, Mohkam M, Ghasemi Y, Reza Akbarizadeh A, Kianpour S, Atioğlu Z, Özdemir N, Akkurt M, Masoud Nabavizadeh S, Turos E..  (2020)  Investigations of antiproliferative and antioxidant activity of β-lactam morpholino-1,3,5-triazine hybrids.,  28  (8): [PMID:32165076] [10.1016/j.bmc.2020.115408]

Source

Source(1):

• Scientific Literature