ID: ALA3286771

Max Phase: Preclinical

Molecular Formula: C39H53N5O7

Molecular Weight: 703.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H]1OC(=O)CCNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O

Standard InChI:  InChI=1S/C39H53N5O7/c1-25(2)22-32-38(49)44-21-13-18-30(44)36(47)41-29(23-27-14-9-7-10-15-27)37(48)43(6)34(26(3)4)39(50)42(5)31(24-28-16-11-8-12-17-28)35(46)40-20-19-33(45)51-32/h7-12,14-17,25-26,29-32,34H,13,18-24H2,1-6H3,(H,40,46)(H,41,47)/t29-,30-,31-,32-,34-/m0/s1

Standard InChI Key:  WLYWDCKLTCKHAK-JOBLXHLTSA-N

Molecule Features

Natural Product: Yes

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: 703.88

Molecular Weight (Monoisotopic): 703.3945

AlogP: 2.74

#Rotatable Bonds: 7

Polar Surface Area: 145.43

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.43

CX Basic pKa:

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 2

Heavy Atoms: 51

QED Weighted: 0.42

Np Likeness Score: 1.24

References

1. Du FY, Zhang P, Li XM, Li CS, Cui CM, Wang BG..  (2014)  Cyclohexadepsipeptides of the isaridin class from the marine-derived fungus Beauveria felina EN-135.,  77  (5): [PMID:24742254] [10.1021/np4011037]

2. Meng LH, Liu Y, Li XM, Xu GM, Ji NY, Wang BG..  (2015)  Citrifelins A and B, Citrinin Adducts with a Tetracyclic Framework from Cocultures of Marine-Derived Isolates of Penicillium citrinum and Beauveria felina.,  78  (9): [PMID:26295595] [10.1021/acs.jnatprod.5b00450]

Source

Source(1):

• Scientific Literature