ID: ALA2148017

Max Phase: Preclinical

Molecular Formula: C55H93ClN12O16

Molecular Weight: 1213.87

Molecule Type: Small molecule

Representations

Synonyms (1): Minutissamide F
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)CCCCCCCC(Cl)CC)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/C55H93ClN12O16/c1-12-33(56)21-18-16-14-15-17-20-28(5)41-45(73)53(81)62-40(27(3)4)50(78)60-34(13-2)47(75)64-43(31(8)70)52(80)65-42(30(7)69)51(79)61-35(23-24-38(57)71)48(76)59-29(6)46(74)66-44(32(9)84-11)55(83)67(10)37(26-39(58)72)54(82)68-25-19-22-36(68)49(77)63-41/h13,27-33,35-37,40-45,69-70,73H,12,14-26H2,1-11H3,(H2,57,71)(H2,58,72)(H,59,76)(H,60,78)(H,61,79)(H,62,81)(H,63,77)(H,64,75)(H,65,80)(H,66,74)/b34-13+/t28-,29+,30+,31+,32+,33?,35-,36-,37-,40-,41+,42-,43-,44-,45+/m0/s1

Standard InChI Key:  QDBDOUAQHHPCNC-SOYRVYTOSA-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: 1213.87

Molecular Weight (Monoisotopic): 1212.6521

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