ID: ALA2208227

Max Phase: Preclinical

Molecular Formula: C72H121N19O21

Molecular Weight: 1588.87

Molecule Type: Small molecule

Representations

Synonyms (1): Rel-Neamphamide
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCC(C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)[C@@H](O)[C@@H](O)C(=O)NC(C(=O)N[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H]([C@H](OC)c2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1C)C(C)C(C)C(N)=O

Standard InChI:  InChI=1S/C72H121N19O21/c1-13-34(4)31-35(5)55(96)38(8)60(100)84-45(32-50(74)95)62(102)82-43(18-16-27-80-71(76)77)56(97)57(98)67(107)86-51(36(6)37(7)59(75)99)64(104)88-53-40(10)112-70(110)48-20-14-15-29-91(48)69(109)54(58(111-12)41-21-23-42(93)24-22-41)89-63(103)47(25-26-49(73)94)90(11)68(108)46(30-33(2)3)85-61(101)44(19-17-28-81-72(78)79)83-65(105)52(39(9)92)87-66(53)106/h21-24,33-40,43-48,51-58,92-93,96-98H,13-20,25-32H2,1-12H3,(H2,73,94)(H2,74,95)(H2,75,99)(H,82,102)(H,83,105)(H,84,100)(H,85,101)(H,86,107)(H,87,106)(H,88,104)(H,89,103)(H4,76,77,80)(H4,78,79,81)/t34?,35-,36?,37?,38-,39+,40-,43+,44-,45+,46+,47+,48+,51?,52-,53-,54-,55-,56-,57-,58-/m1/s1

Standard InChI Key:  NEHMZKRNSNLPQP-OYQWULOHSA-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: 1588.87

Molecular Weight (Monoisotopic): 1587.8984

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. Tran TD, Pham NB, Fechner G, Zencak D, Vu HT, Hooper JN, Quinn RJ..  (2012)  Cytotoxic cyclic depsipeptides from the Australian marine sponge Neamphius huxleyi.,  75  (12): [PMID:23215348] [10.1021/np3006474]

Source

Source(1):

• Scientific Literature