Androsamide

ID: ALA4778986

PubChem CID: 156580937

Max Phase: Preclinical

Molecular Formula: C29H43N5O6S

Molecular Weight: 589.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3cccc(OC)c23)N(C)C(=O)[C@H](CCSC)N(C)C1=O

Standard InChI:  InChI=1S/C29H43N5O6S/c1-8-16(2)24-29(39)33(4)20(12-13-41-7)28(38)34(5)21(26(36)32-25(17(3)35)27(37)31-24)14-18-15-30-19-10-9-11-22(40-6)23(18)19/h9-11,15-17,20-21,24-25,30,35H,8,12-14H2,1-7H3,(H,31,37)(H,32,36)/t16-,17+,20-,21-,24-,25-/m0/s1

Standard InChI Key:  ZWYVELQUUSTYOT-VNNCAGFVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778986

   ---

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: 589.76

Molecular Weight (Monoisotopic): 589.2934

AlogP: 1.54

#Rotatable Bonds: 9

Polar Surface Area: 144.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.79

CX Basic pKa: ┄

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.35

Np Likeness Score: 1.10

References

1. Lee J,Gamage CDB,Kim GJ,Hillman PF,Lee C,Lee EY,Choi H,Kim H,Nam SJ,Fenical W.  (2020)  Androsamide, a Cyclic Tetrapeptide from a Marine Nocardiopsis sp., Suppresses Motility of Colorectal Cancer Cells.,  83  (10): [PMID:32985880] [10.1021/acs.jnatprod.0c00815]

Source

Source(1):

• Scientific Literature