NA

ID: ALA4798901

Chembl Id: CHEMBL4798901

PubChem CID: 162675812

Max Phase: Preclinical

Molecular Formula: C88H132N18O21S2

Molecular Weight: 1842.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC)C(=O)N[C@@H](CO)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H]1C(=O)N[C@@H](CCCCNS(=O)(=O)c2ccc(-c3c4ccc(=[N+](CC)CC)cc-4oc4cc(N(CC)CC)ccc34)c(S(=O)(=O)[O-])c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H]1C)[C@@H](C)CC)[C@@H](C)CC

Standard InChI:  InChI=1S/C88H132N18O21S2/c1-15-49(9)72(101-80(113)64(92-14)43-54-29-24-23-25-30-54)83(116)98-65(47-107)81(114)96-63(39-40-70(89)109)79(112)100-74(51(11)17-3)85(118)102-73(50(10)16-2)84(117)99-66(48-108)82(115)104-76-53(13)126-87(120)75(52(12)18-4)103-78(111)62(32-28-41-93-88(90)91)95-77(110)61(97-86(76)119)31-26-27-42-94-128(121,122)57-35-38-60(69(46-57)129(123,124)125)71-58-36-33-55(105(19-5)20-6)44-67(58)127-68-45-56(34-37-59(68)71)106(21-7)22-8/h23-25,29-30,33-38,44-46,49-53,61-66,72-76,92,94,107-108H,15-22,26-28,31-32,39-43,47-48H2,1-14H3,(H16-,89,90,91,93,95,96,97,98,99,100,101,102,103,104,109,110,111,112,113,114,115,116,117,118,119,123,124,125)/t49-,50-,51-,52-,53-,61-,62-,63+,64+,65-,66-,72-,73-,74+,75-,76+/m0/s1

Standard InChI Key:  CNPRFWYOMRUILG-WQUGNCMNSA-N

Alternative Forms

1. Parent:

   

   ALA4798901

   ---

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: 1842.26

Molecular Weight (Monoisotopic): 1840.9256

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Gunjal VB,Thakare R,Chopra S,Reddy DS.  (2020)  Teixobactin: A Paving Stone toward a New Class of Antibiotics?,  63  (21): [PMID:32520557] [10.1021/acs.jmedchem.0c00173]

Source

Source(1):

• Scientific Literature