ID: ALA4289689

Max Phase: Preclinical

Molecular Formula: C50H72N4O14

Molecular Weight: 953.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]([C@@H](C)[C@@H](CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](O)C/C=C/C(=O)[C@H](C)[C@H](C)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C[C@H](OC)[C@H]1C)OC)OC(=O)[C@@H](C)OC)[C@H](C)/C=C/N(C)C=O

Standard InChI:  InChI=1S/C50H72N4O14/c1-29(19-20-42(68-50(59)35(7)60-9)34(6)47(63-12)30(2)21-22-54(8)28-55)43(62-11)24-44-33(5)41(61-10)17-14-18-45-51-38(26-64-45)48-53-39(27-66-48)49-52-37(25-65-49)31(3)32(4)40(57)16-13-15-36(56)23-46(58)67-44/h13-14,16,18,21-22,25-36,41-44,47,56H,15,17,19-20,23-24H2,1-12H3/b16-13+,18-14+,22-21+/t29-,30+,31-,32+,33+,34-,35+,36-,41-,42+,43-,44-,47+/m0/s1

Standard InChI Key:  BRUHNRUCRJTARZ-KEERDTRWSA-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: 953.14

Molecular Weight (Monoisotopic): 952.5045

AlogP: 7.63

#Rotatable Bonds: 18

Polar Surface Area: 225.22

Molecular Species: NEUTRAL

HBA: 17

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.92

CX LogD: 5.92

Aromatic Rings: 3

Heavy Atoms: 68

QED Weighted: 0.10

Np Likeness Score: 1.03

References

1. Suo R, Takada K, Kohtsuka H, Ise Y, Okada S, Matsunaga S..  (2018)  Miuramides A and B, Trisoxazole Macrolides from a Mycale sp. Marine Sponge That Induce a Protrusion Phenotype in Cultured Mammalian Cells.,  81  (4): [PMID:29613787] [10.1021/acs.jnatprod.8b00101]

Source

Source(1):

• Scientific Literature