ID: ALA4170586

Max Phase: Preclinical

Molecular Formula: C78H127N3O19

Molecular Weight: 1410.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C1=C\CC(O)C(C)C(C(NC(=O)C(C)C(O)CCC(C)C(O)/C(C)=C/C(C)(C)C(O)C(CC(C)C)NC(=O)/C=C/C(C)(C)C(=O)C(C)C(O)C(C)C)C(C)O)OC(=O)[C@H](O)[C@H](C(=O)O)NC(=O)/C=C/C=C/C=C/C=C/C=C/CC2CC(C)CC(CC(O)C(C)C(O)/C(C)=C/C(C)C1O)O2

Standard InChI:  InChI=1S/C78H127N3O19/c1-43(2)37-58(79-63(87)35-36-77(16,17)72(93)54(14)66(88)44(3)4)73(94)78(18,19)42-50(10)68(90)47(7)32-34-60(84)53(13)74(95)81-64(55(15)82)71-52(12)59(83)33-31-46(6)67(89)48(8)40-49(9)69(91)51(11)61(85)41-57-39-45(5)38-56(99-57)29-27-25-23-21-20-22-24-26-28-30-62(86)80-65(75(96)97)70(92)76(98)100-71/h20-28,30-31,35-36,40,42-45,47-48,51-61,64-71,73,82-85,88-92,94H,29,32-34,37-39,41H2,1-19H3,(H,79,87)(H,80,86)(H,81,95)(H,96,97)/b22-20+,23-21+,26-24+,27-25+,30-28+,36-35+,46-31+,49-40+,50-42+/t45?,47?,48?,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,64?,65-,66?,67?,68?,69?,70-,71?,73?/m1/s1

Standard InChI Key:  OKERKBKCKMBUCN-ZFEGRHOGSA-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: 1410.88

Molecular Weight (Monoisotopic): 1409.9064

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. Suo R, Takada K, Irie R, Watanabe R, Suzuki T, Ise Y, Ohtsuka S, Okada S, Matsunaga S..  (2018)  Poecillastrin H, a Chondropsin-Type Macrolide with a Conjugated Pentaene Moiety, from a Characella sp. Marine Sponge.,  81  (5): [PMID:29701963] [10.1021/acs.jnatprod.8b00180]

Source

Source(1):

• Scientific Literature