ID: ALA5219267

Max Phase: Preclinical

Molecular Formula: C55H82N8O10

Molecular Weight: 1015.31

Representations

Canonical SMILES:  C=CC(C)(C)n1cc(C(O)C2NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C(OC)c3ccccc3)NC(=O)[C@H](C(C)C)NC(=O)C(CC(C)CO)N(C)C2=O)c2ccccc21

Standard InChI:  InChI=1S/C55H82N8O10/c1-16-55(11,12)63-28-37(36-24-20-21-25-38(36)63)46(65)44-54(72)62(14)40(27-34(10)29-64)49(67)57-42(32(6)7)51(69)60-45(47(73-15)35-22-18-17-19-23-35)52(70)58-43(33(8)9)53(71)61(13)39(26-30(2)3)48(66)56-41(31(4)5)50(68)59-44/h16-25,28,30-34,39-47,64-65H,1,26-27,29H2,2-15H3,(H,56,66)(H,57,67)(H,58,70)(H,59,68)(H,60,69)/t34?,39-,40?,41-,42-,43-,44?,45?,46?,47?/m0/s1

Standard InChI Key:  QMYREGABLAISLC-WKRFEXKNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1015.31

Molecular Weight (Monoisotopic): 1014.6154

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. Li L, MacIntyre LW, Ali T, Russo R, Koirala B, Hernandez Y, Brady SF..  (2021)  Biosynthetic Interrogation of Soil Metagenomes Reveals Metamarin, an Uncommon Cyclomarin Congener with Activity against Mycobacterium tuberculosis.,  84  (4.0): [PMID:33621083] [10.1021/acs.jnatprod.0c01104]

Source

Source(1):

• Scientific Literature