ID: ALA2148020

Max Phase: Preclinical

Molecular Formula: C58H98N12O17

Molecular Weight: 1235.49

Molecule Type: Small molecule

Representations

Synonyms (1): (-)-Minutissamide I
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C=C1/NC(=O)[C@H](C(C)C)NC(=O)[C@H](O)[C@@H]([C@@H](C)CCCCCCCCCCC(=O)CCC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H]([C@@H](C)OC)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@@H](C)O)NC1=O

Standard InChI:  InChI=1S/C58H98N12O17/c1-11-22-36(73)24-20-18-16-14-13-15-17-19-23-32(5)45-49(77)56(84)65-44(31(3)4)53(81)62-37(12-2)51(79)67-47(34(7)72)55(83)68-46(33(6)71)54(82)63-38(26-27-41(59)74)50(78)61-30-43(76)64-48(35(8)87-10)58(86)69(9)40(29-42(60)75)57(85)70-28-21-25-39(70)52(80)66-45/h12,31-35,38-40,44-49,71-72,77H,11,13-30H2,1-10H3,(H2,59,74)(H2,60,75)(H,61,78)(H,62,81)(H,63,82)(H,64,76)(H,65,84)(H,66,80)(H,67,79)(H,68,83)/b37-12+/t32-,33+,34+,35+,38-,39-,40-,44-,45+,46-,47-,48-,49+/m0/s1

Standard InChI Key:  AMMOFLIZXVOQED-SQXQCVBBSA-N

Molecule Features

Natural Product: No

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: 1235.49

Molecular Weight (Monoisotopic): 1234.7173

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. Kang HS, Sturdy M, Krunic A, Kim H, Shen Q, Swanson SM, Orjala J..  (2012)  Minutissamides E-L, antiproliferative cyclic lipodecapeptides from the cultured freshwater cyanobacterium cf. Anabaena sp.,  20  (20): [PMID:22980217] [10.1016/j.bmc.2012.08.017]

Source

Source(1):

• Scientific Literature