(S)-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-N-(2-(thiomorpholine-4-carbonyl)benzofuran-5-yl)-1H-pyrrole-2-carboxamide

ID: ALA4649698

Chembl Id: CHEMBL4649698

PubChem CID: 129237386

Max Phase: Preclinical

Molecular Formula: C36H38N6O7S

Molecular Weight: 698.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4oc(C(=O)N5CCSCC5)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O

Standard InChI:  InChI=1S/C36H38N6O7S/c1-40-21-24(17-28(40)34(44)39-23-7-8-29-22(15-23)16-32(49-29)36(46)41-10-13-50-14-11-41)38-33(43)6-4-12-48-31-19-27-26(18-30(31)47-2)35(45)42-9-3-5-25(42)20-37-27/h7-8,15-21,25H,3-6,9-14H2,1-2H3,(H,38,43)(H,39,44)/t25-/m0/s1

Standard InChI Key:  RZOPHUHWKOMCQO-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA4649698

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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: 698.80

Molecular Weight (Monoisotopic): 698.2523

AlogP: 5.34

#Rotatable Bonds: 10

Polar Surface Area: 147.71

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.63

CX Basic pKa: 4.06

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.21

Np Likeness Score: -0.92

References

1. Picconi P, Hind CK, Nahar KS, Jamshidi S, Di Maggio L, Saeed N, Evans B, Solomons J, Wand ME, Sutton JM, Rahman KM..  (2020)  New Broad-Spectrum Antibiotics Containing a Pyrrolobenzodiazepine Ring with Activity against Multidrug-Resistant Gram-Negative Bacteria.,  63  (13): [PMID:32515951] [10.1021/acs.jmedchem.0c00328]

Source

Source(1):

• Scientific Literature