(S)-N-(2-(Dimethylcarbamoyl)benzo[b]thiophen-5-yl)-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-pyrrole-2-carboxamide

ID: ALA4640998

Chembl Id: CHEMBL4640998

PubChem CID: 129237105

Max Phase: Preclinical

Molecular Formula: C34H36N6O6S

Molecular Weight: 656.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCCC(=O)Nc1cc(C(=O)Nc3ccc4sc(C(=O)N(C)C)cc4c3)n(C)c1)N=C[C@@H]1CCCN1C2=O

Standard InChI:  InChI=1S/C34H36N6O6S/c1-38(2)34(44)30-14-20-13-21(9-10-29(20)47-30)37-32(42)26-15-22(19-39(26)3)36-31(41)8-6-12-46-28-17-25-24(16-27(28)45-4)33(43)40-11-5-7-23(40)18-35-25/h9-10,13-19,23H,5-8,11-12H2,1-4H3,(H,36,41)(H,37,42)/t23-/m0/s1

Standard InChI Key:  CGVKDSMVXCDTJO-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA4640998

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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: 656.77

Molecular Weight (Monoisotopic): 656.2417

AlogP: 5.32

#Rotatable Bonds: 10

Polar Surface Area: 134.57

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.63

CX Basic pKa: 4.06

CX LogP: 3.14

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.22

Np Likeness Score: -1.02

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