Petrosamide A

ID: ALA4782665

PubChem CID: 156580786

Max Phase: Preclinical

Molecular Formula: C40H54N6O10

Molecular Weight: 778.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)N[C@@H]1C(=O)N[C@@H](C(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O[C@@H]1C

Standard InChI:  InChI=1S/C40H54N6O10/c1-21(2)32-38(53)45(7)31(20-26-12-16-28(49)17-13-26)36(51)42-29(19-25-10-14-27(48)15-11-25)40(55)56-23(5)34(41-24(6)47)37(52)44-33(22(3)4)39(54)46-18-8-9-30(46)35(50)43-32/h10-17,21-23,29-34,48-49H,8-9,18-20H2,1-7H3,(H,41,47)(H,42,51)(H,43,50)(H,44,52)/t23-,29+,30+,31+,32+,33+,34+/m1/s1

Standard InChI Key:  QKJWXWKNCRRUMC-FJSUNWRGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4782665

   ---

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: 778.90

Molecular Weight (Monoisotopic): 778.3901

AlogP: 0.92

#Rotatable Bonds: 7

Polar Surface Area: 223.78

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.20

CX Basic pKa: ┄

CX LogP: 1.57

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 56

QED Weighted: 0.22

Np Likeness Score: 1.11

References

1. Tang WZ,Liu JT,Hu Q,He RJ,Guan XQ,Ge GB,Han H,Yang F,Lin HW.  (2020)  Pancreatic Lipase Inhibitory Cyclohexapeptides from the Marine Sponge-Derived Fungus Aspergillus sp. 151304.,  83  (7): [PMID:32662266] [10.1021/acs.jnatprod.0c00549]

Source

Source(1):

• Scientific Literature