(S)-3,4-dichloro-N-(2-(2-(3,4-dihydroxybenzamido)acetamido)-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)-5-methyl-1H-pyrrole-2-carboxamide

ID: ALA5279384

Max Phase: Preclinical

Molecular Formula: C22H21Cl2N5O5S

Molecular Weight: 538.41

Names and Identifiers

Canonical SMILES:  Cc1[nH]c(C(=O)N[C@H]2CCc3nc(NC(=O)CNC(=O)c4ccc(O)c(O)c4)sc3C2)c(Cl)c1Cl

Standard InChI:  InChI=1S/C22H21Cl2N5O5S/c1-9-17(23)18(24)19(26-9)21(34)27-11-3-4-12-15(7-11)35-22(28-12)29-16(32)8-25-20(33)10-2-5-13(30)14(31)6-10/h2,5-6,11,26,30-31H,3-4,7-8H2,1H3,(H,25,33)(H,27,34)(H,28,29,32)/t11-/m0/s1

Standard InChI Key:  ADUXHLNCDZRIAM-NSHDSACASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5279384

   ---

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: 538.41

Molecular Weight (Monoisotopic): 537.0640

AlogP: 3.15

#Rotatable Bonds: 6

Polar Surface Area: 156.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.71

CX Basic pKa: ┄

CX LogP: 2.74

CX LogD: 2.57

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -1.40

References

1. Rodríguez D, González-Bello C..  (2023)  Siderophores: Chemical tools for precise antibiotic delivery.,  87  [PMID:37031730] [10.1016/j.bmcl.2023.129282]

Source

Source(1):

• Scientific Literature