ID: ALA113117

Max Phase: Preclinical

Molecular Formula: C27H45N3O9

Molecular Weight: 555.67

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H45N3O9/c1-12-14(3)20-26(35)38-17(6)22(31)28(9)16(5)25(34)37-18(7)23(32)29(10)21(15(4)13-2)27(36)39-19(8)24(33)30(20)11/h14-21H,12-13H2,1-11H3/t14?,15?,16-,17+,18+,19+,20-,21-/m0/s1

Standard InChI Key:  UFEYLNCFHINWFJ-ZKVHITAGSA-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: 555.67

Molecular Weight (Monoisotopic): 555.3156

AlogP: 1.39

#Rotatable Bonds: 4

Polar Surface Area: 139.83

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 0

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: 0.80

References

1. Jeschke P, Benet-Buchholz J, Harder A, Etzel W, Schindler M, Thielking G..  (2003)  Synthesis and anthelmintic activity of cyclohexadepsipeptides with (S,S,S,R,S,R)-configuration.,  13  (19): [PMID:12951110] [10.1016/s0960-894x(03)00688-7]

2. Jeschke P, Benet-Buchholz J, Harder A, Etzel W, Schindler M, Gau W, Weiss HC..  (2006)  Synthesis and anthelmintic activity of substituted (R)-phenyllactic acid containing cyclohexadepsipeptides.,  16  (16): [PMID:16781154] [10.1016/j.bmcl.2006.05.040]

Source

Source(1):

• Scientific Literature