ID: ALA2148016

Max Phase: Preclinical

Molecular Formula: C59H100N12O17

Molecular Weight: 1249.52

Molecule Type: Small molecule

Representations

Synonyms (1): Minutissamide E
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)[C@@H](C)NC(=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/C59H100N12O17/c1-12-23-37(74)25-21-19-17-15-14-16-18-20-24-32(5)45-49(77)57(85)65-44(31(3)4)54(82)63-38(13-2)51(79)67-47(35(8)73)56(84)68-46(34(7)72)55(83)64-39(27-28-42(60)75)52(80)62-33(6)50(78)69-48(36(9)88-11)59(87)70(10)41(30-43(61)76)58(86)71-29-22-26-40(71)53(81)66-45/h13,31-36,39-41,44-49,72-73,77H,12,14-30H2,1-11H3,(H2,60,75)(H2,61,76)(H,62,80)(H,63,82)(H,64,83)(H,65,85)(H,66,81)(H,67,79)(H,68,84)(H,69,78)/b38-13+/t32-,33+,34+,35+,36+,39-,40-,41-,44-,45+,46-,47-,48-,49+/m0/s1

Standard InChI Key:  MUPONHUIXXXUHO-KLTDWDBASA-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: 1249.52

Molecular Weight (Monoisotopic): 1248.7329

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