ID: ALA5089458

Max Phase: Preclinical

Molecular Formula: C72H113N13O14

Molecular Weight: 1384.77

Molecule Type: Unknown

Representations

Canonical SMILES:  CN[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)N(C)[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C)C(C)C)C(C)C

Standard InChI:  InChI=1S/C72H113N13O14/c1-36(2)32-51-62(88)78-56(40(9)10)69(95)82(19)43(15)68(94)83(20)52(34-47-35-74-49-31-27-26-30-48(47)49)63(89)76-54(38(5)6)65(91)75-50(33-46-28-24-23-25-29-46)61(87)80-58(42(13)14)72(98)99-45(17)59(81-66(92)55(39(7)8)77-64(90)53(73-18)37(3)4)71(97)85(22)60(44(16)86)67(93)79-57(41(11)12)70(96)84(51)21/h23-31,35-45,50-60,73-74,86H,32-34H2,1-22H3,(H,75,91)(H,76,89)(H,77,90)(H,78,88)(H,79,93)(H,80,87)(H,81,92)/t43-,44+,45+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

Standard InChI Key:  JXYWBULKZCZWKI-UUNPCKHGSA-N

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

Properties

Molecular Weight: 1384.77

Molecular Weight (Monoisotopic): 1383.8530

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. Hawkins PME, Hoi DM, Cheung CY, Wang T, Quan D, Sasi VM, Liu DY, Linington RG, Jackson CJ, Oehlers SH, Cook GM, Britton WJ, Clausen T, Payne RJ..  (2022)  Potent Bactericidal Antimycobacterials Targeting the Chaperone ClpC1 Based on the Depsipeptide Natural Products Ecumicin and Ohmyungsamycin A.,  65  (6.0): [PMID:35293761] [10.1021/acs.jmedchem.1c02122]

Source

Source(1):

• Scientific Literature