ID: ALA1823866

Max Phase: Preclinical

Molecular Formula: C60H79N9O9S2

Molecular Weight: 1134.48

Molecule Type: Small molecule

Representations

Synonyms (1): Grassypeptolides F
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC[C@H]1NC(=O)[C@@H]2CSC(=N2)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CSC1=N2

Standard InChI:  InChI=1S/C60H79N9O9S2/c1-11-42-54-64-44(34-79-54)56(73)66(8)46(30-39-22-15-12-16-23-39)52(71)65-49(35(2)3)53(72)61-38(7)37(6)60(77)78-48(32-41-26-19-14-20-27-41)58(75)68(10)50(36(4)5)59(76)69-29-21-28-45(69)57(74)67(9)47(31-40-24-17-13-18-25-40)55-63-43(33-80-55)51(70)62-42/h12-20,22-27,35-38,42-50H,11,21,28-34H2,1-10H3,(H,61,72)(H,62,70)(H,65,71)/t37-,38-,42-,43+,44+,45+,46-,47-,48+,49-,50+/m1/s1

Standard InChI Key:  OMAHHNNQYKBGML-REKYTSBZSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1134.48

Molecular Weight (Monoisotopic): 1133.5442

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. Popplewell WL, Ratnayake R, Wilson JA, Beutler JA, Colburn NH, Henrich CJ, McMahon JB, McKee TC..  (2011)  Grassypeptolides F and G, cyanobacterial peptides from Lyngbya majuscula.,  74  (8): [PMID:21806011] [10.1021/np2005083]

Source

Source(1):

• Scientific Literature