ID: ALA2208229

Max Phase: Preclinical

Molecular Formula: C71H119N19O21

Molecular Weight: 1574.85

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  CO[C@H](c1ccc(O)cc1)[C@H]1NC(=O)[C@H](CCC(N)=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/C71H119N19O21/c1-32(2)29-34(5)54(95)37(8)59(99)83-44(31-49(73)94)61(101)81-42(17-15-26-79-70(75)76)55(96)56(97)66(106)85-50(35(6)36(7)58(74)98)63(103)87-52-39(10)111-69(109)47-19-13-14-28-90(47)68(108)53(57(110-12)40-20-22-41(92)23-21-40)88-62(102)46(24-25-48(72)93)89(11)67(107)45(30-33(3)4)84-60(100)43(18-16-27-80-71(77)78)82-64(104)51(38(9)91)86-65(52)105/h20-23,32-39,42-47,50-57,91-92,95-97H,13-19,24-31H2,1-12H3,(H2,72,93)(H2,73,94)(H2,74,98)(H,81,101)(H,82,104)(H,83,99)(H,84,100)(H,85,106)(H,86,105)(H,87,103)(H,88,102)(H4,75,76,79)(H4,77,78,80)/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:  CTBZWDZNRDQPPS-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: 1574.85

Molecular Weight (Monoisotopic): 1573.8828

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