ID: ALA2208228

Max Phase: Preclinical

Molecular Formula: C71H118N18O22

Molecular Weight: 1575.83

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CO[C@H](c1ccc(O)cc1)[C@H]1NC(=O)[C@H](CCC(=O)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](NC(=O)C(NC(=O)[C@H](O)[C@H](O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)[C@H](O)[C@H](C)CC(C)C)C(C)C(C)C(N)=O)[C@@H](C)OC(=O)[C@@H]2CCCCN2C1=O

Standard InChI:  InChI=1S/C71H118N18O22/c1-32(2)29-34(5)54(95)37(8)59(99)82-44(31-48(72)92)61(101)80-42(17-15-26-78-70(74)75)55(96)56(97)66(106)84-50(35(6)36(7)58(73)98)63(103)86-52-39(10)111-69(109)47-19-13-14-28-89(47)68(108)53(57(110-12)40-20-22-41(91)23-21-40)87-62(102)46(24-25-49(93)94)88(11)67(107)45(30-33(3)4)83-60(100)43(18-16-27-79-71(76)77)81-64(104)51(38(9)90)85-65(52)105/h20-23,32-39,42-47,50-57,90-91,95-97H,13-19,24-31H2,1-12H3,(H2,72,92)(H2,73,98)(H,80,101)(H,81,104)(H,82,99)(H,83,100)(H,84,106)(H,85,105)(H,86,103)(H,87,102)(H,93,94)(H4,74,75,78)(H4,76,77,79)/t34-,35?,36?,37-,38+,39-,42+,43-,44+,45+,46+,47+,50?,51-,52-,53-,54-,55-,56-,57-/m1/s1

Standard InChI Key:  BAYIUKNWFJLOEO-SZKMIYDASA-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: 1575.83

Molecular Weight (Monoisotopic): 1574.8668

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