ID: ALA4457152

Max Phase: Preclinical

Molecular Formula: C29H46N2O6

Molecular Weight: 518.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H]1C(=O)O[C@H]([C@@H](C)CCCC[C@@H](C)O)C[C@@H](O)[C@@H](C)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C

Standard InChI:  InChI=1S/C29H46N2O6/c1-18(2)26-29(36)37-25(19(3)12-10-11-13-20(4)32)17-24(33)21(5)27(34)30-23(28(35)31(26)6)16-22-14-8-7-9-15-22/h7-9,14-15,18-21,23-26,32-33H,10-13,16-17H2,1-6H3,(H,30,34)/t19-,20+,21+,23+,24+,25-,26-/m0/s1

Standard InChI Key:  UTXNSDOAIBMTMJ-ULSNTHSRSA-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: 518.70

Molecular Weight (Monoisotopic): 518.3356

AlogP: 3.09

#Rotatable Bonds: 9

Polar Surface Area: 116.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.54

CX Basic pKa:

CX LogP: 3.59

CX LogD: 3.59

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: 1.83

References

1. Feng L, Wang J, Liu S, Zhang XJ, Bi QR, Hu YY, Wang Z, Tan NH..  (2019)  Colletopeptides A-D, Anti-inflammatory Cyclic Tridepsipeptides from the Plant Endophytic Fungus Colletotrichum sp. S8.,  82  (6): [PMID:31181925] [10.1021/acs.jnatprod.8b00829]

Source

Source(1):

• Scientific Literature