ID: ALA4550043

Max Phase: Preclinical

Molecular Formula: C58H93N9O14

Molecular Weight: 1140.43

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H]1C(=O)NCC(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)O[C@H](C(C)C)C(=O)N2CCCC[C@H]2C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C

Standard InChI:  InChI=1S/C58H93N9O14/c1-19-36(12)48-50(71)59-30-42(68)63(14)45(32(4)5)51(72)60-39(28-37-23-25-38(80-18)26-24-37)58(79)81-49(35(10)11)57(78)67-27-21-20-22-40(67)53(74)64(15)46(33(6)7)52(73)61-44(31(2)3)55(76)62(13)41(29-43(69)70)54(75)65(16)47(34(8)9)56(77)66(48)17/h23-26,31-36,39-41,44-49H,19-22,27-30H2,1-18H3,(H,59,71)(H,60,72)(H,61,73)(H,69,70)/t36-,39-,40-,41-,44-,45-,46-,47-,48-,49+/m0/s1

Standard InChI Key:  QQADUBFHFOQUDI-HPNSOWIOSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1140.43

Molecular Weight (Monoisotopic): 1139.6842

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. Soe TW, Han C, Fudou R, Kaida K, Sawaki Y, Tomura T, Ojika M..  (2019)  Clavariopsins C-I, Antifungal Cyclic Depsipeptides from the Aquatic Hyphomycete Clavariopsis aquatica.,  82  (7): [PMID:31244144] [10.1021/acs.jnatprod.9b00366]

Source

Source(1):

• Scientific Literature