(S)-N-(4-(4-((7-methoxy-5-oxo-2,3,5,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-8-yl)oxy)butanamido)-1-methyl-1H-pyrrol-2-yl)benzo[b]thiophene-5-carboxamide

ID: ALA5282942

Chembl Id: CHEMBL5282942

Max Phase: Preclinical

Molecular Formula: C31H31N5O5S

Molecular Weight: 585.69

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCC(=O)Nc1cc(NC(=O)c3ccc4sccc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O

Standard InChI:  InChI=1S/C31H31N5O5S/c1-35-18-21(14-28(35)34-30(38)20-7-8-27-19(13-20)9-12-42-27)33-29(37)6-4-11-41-26-16-24-23(15-25(26)40-2)31(39)36-10-3-5-22(36)17-32-24/h7-9,12-18,22H,3-6,10-11H2,1-2H3,(H,33,37)(H,34,38)/t22-/m0/s1

Standard InChI Key:  IIEZXMHCVWWQRW-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA5282942

   ---

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: 585.69

Molecular Weight (Monoisotopic): 585.2046

AlogP: 5.62

#Rotatable Bonds: 9

Polar Surface Area: 114.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.64

CX Basic pKa: 4.06

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -0.90

References

1. Dighe SN, Collet TA..  (2020)  Recent advances in DNA gyrase-targeted antimicrobial agents.,  199  [PMID:32460040] [10.1016/j.ejmech.2020.112326]

Source

Source(1):

• Scientific Literature