Photoditritide

ID: ALA4449418

Chembl Id: CHEMBL4449418

PubChem CID: 155520885

Max Phase: Preclinical

Molecular Formula: C54H66N14O8

Molecular Weight: 1039.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](CCCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C54H66N14O8/c55-53(56)59-23-7-5-13-41-47(71)63-42(14-6-8-24-60-54(57)58)48(72)65-43(25-31-15-19-35(69)20-16-31)49(73)68-46(28-34-30-62-40-12-4-2-10-38(34)40)52(76)66-44(26-32-17-21-36(70)22-18-32)50(74)67-45(51(75)64-41)27-33-29-61-39-11-3-1-9-37(33)39/h1-4,9-12,15-22,29-30,41-46,61-62,69-70H,5-8,13-14,23-28H2,(H,63,71)(H,64,75)(H,65,72)(H,66,76)(H,67,74)(H,68,73)(H4,55,56,59)(H4,57,58,60)/t41-,42-,43-,44+,45+,46-/m1/s1

Standard InChI Key:  JYQRIBRALUMQPE-LLJUTCKSSA-N

Alternative Forms

1. Parent:

   

   ALA4449418

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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: 1039.21

Molecular Weight (Monoisotopic): 1038.5188

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. Zhao L, Awori RM, Kaiser M, Groß J, Opatz T, Bode HB..  (2019)  Structure, Biosynthesis, and Bioactivity of Photoditritide from Photorhabdus temperata Meg1.,  82  (12): [PMID:31799840] [10.1021/acs.jnatprod.9b00932]

Source

Source(1):

• Scientific Literature