2-((2-methoxy-4-(4'-methyl-[1,1'-bipiperazine]-4-carbonyl)phenyl)amino)-5,11-dimethyl-5,11-dihydro-6H-benzo[e]pyrimido[5,4-b][1,4]diazepin-6-one

ID: ALA5200931

PubChem CID: 168291874

Max Phase: Preclinical

Molecular Formula: C30H37N9O3

Molecular Weight: 571.69

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2CCN(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C

Standard InChI:  InChI=1S/C30H37N9O3/c1-34-11-15-38(16-12-34)39-17-13-37(14-18-39)28(40)21-9-10-23(26(19-21)42-4)32-30-31-20-25-27(33-30)35(2)24-8-6-5-7-22(24)29(41)36(25)3/h5-10,19-20H,11-18H2,1-4H3,(H,31,32,33)

Standard InChI Key:  DMUZVZSTTXCLPB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5200931

   ---

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: 571.69

Molecular Weight (Monoisotopic): 571.3019

AlogP: 2.51

#Rotatable Bonds: 5

Polar Surface Area: 100.62

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.18

CX Basic pKa: 7.18

CX LogP: 1.35

CX LogD: 1.15

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.49

Np Likeness Score: -1.05

References

1. Faisal M, Kim JH, Yoo KH, Roh EJ, Hong SS, Lee SH..  (2021)  Development and Therapeutic Potential of NUAKs Inhibitors.,  64  (1.0): [PMID:33356242] [10.1021/acs.jmedchem.0c00533]

Source

Source(1):

• Scientific Literature