(S)-2-amino-9-methyl-6-(3-(3-(methylamino)-1-(thiophen-2-yl)propoxy)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-e][1,4]diazepin-5-one

ID: ALA4745144

Chembl Id: CHEMBL4745144

PubChem CID: 132089210

Max Phase: Preclinical

Molecular Formula: C22H26N6O2S

Molecular Weight: 438.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(N)ncc3C2=O)c1)c1cccs1

Standard InChI:  InChI=1S/C22H26N6O2S/c1-24-9-8-18(19-7-4-12-31-19)30-16-6-3-5-15(13-16)28-11-10-27(2)20-17(21(28)29)14-25-22(23)26-20/h3-7,12-14,18,24H,8-11H2,1-2H3,(H2,23,25,26)/t18-/m0/s1

Standard InChI Key:  IWLOXSUFFLVQCV-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA4745144

   ---

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: 438.56

Molecular Weight (Monoisotopic): 438.1838

AlogP: 2.95

#Rotatable Bonds: 7

Polar Surface Area: 96.61

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.70

CX LogP: 2.62

CX LogD: 0.35

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.10

References

1. Díaz JL,Cuevas F,Pazos G,Álvarez-Bercedo P,Oliva AI,Sarmentero MÁ,Font D,Jiménez-Aquino A,Morón M,Port A,Pascual R,Dordal A,Portillo-Salido E,Reinoso RF,Vela JM,Almansa C.  (2021)  Bicyclic Diazepinones as Dual Ligands of the α2δ-1 Subunit of Voltage-Gated Calcium Channels and the Norepinephrine Transporter.,  64  (4.0): [PMID:33591743] [10.1021/acs.jmedchem.0c01867]

2. Li X, Li X, Liu F, Li S, Shi D..  (2021)  Rational Multitargeted Drug Design Strategy from the Perspective of a Medicinal Chemist.,  64  (15.0): [PMID:34313432] [10.1021/acs.jmedchem.1c00683]

Source

Source(1):

• Scientific Literature