ID: ALA4279000

Max Phase: Preclinical

Molecular Formula: C46H64N4O12

Molecular Weight: 865.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)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

Standard InChI:  InChI=1S/C46H64N4O12/c1-27(17-18-38(54)31(5)44(58-10)28(2)19-20-50(7)26-51)40(57-9)22-41-32(6)39(56-8)15-12-16-42-47-35(24-59-42)45-49-36(25-61-45)46-48-34(23-60-46)29(3)30(4)37(53)14-11-13-33(52)21-43(55)62-41/h11-12,14,16,19-20,23-33,39-41,44,52H,13,15,17-18,21-22H2,1-10H3/b14-11+,16-12+,20-19+/t27-,28+,29-,30+,31-,32+,33-,39-,40-,41-,44+/m0/s1

Standard InChI Key:  WAHTUYVUQLITBX-YMFHOPMHSA-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: 865.03

Molecular Weight (Monoisotopic): 864.4521

AlogP: 7.25

#Rotatable Bonds: 15

Polar Surface Area: 206.76

Molecular Species: NEUTRAL

HBA: 15

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.12

Np Likeness Score: 1.13

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