ID: ALA2407687

Max Phase: Preclinical

Molecular Formula: C30H49N5O7

Molecular Weight: 591.75

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2[C@@H](C)CCN2C1=O

Standard InChI:  InChI=1S/C30H49N5O7/c1-10-12-21-28(39)35-16-14-19(6)25(35)27(38)32-23(18(5)11-2)29(40)34(9)24(17(3)4)30(41)33(8)20(7)26(37)31-15-13-22(36)42-21/h10,17-21,23-25H,1,11-16H2,2-9H3,(H,31,37)(H,32,38)/t18-,19-,20-,21+,23-,24-,25-/m0/s1

Standard InChI Key:  GZRXQMYGOOOMFR-KYUXFNSZSA-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: 591.75

Molecular Weight (Monoisotopic): 591.3632

AlogP: 1.09

#Rotatable Bonds: 5

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: 12.54

CX Basic pKa:

CX LogP: 1.15

CX LogD: 1.15

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.36

Np Likeness Score: 1.85

References

1. Chung YM, El-Shazly M, Chuang DW, Hwang TL, Asai T, Oshima Y, Ashour ML, Wu YC, Chang FR..  (2013)  Suberoylanilide hydroxamic acid, a histone deacetylase inhibitor, induces the production of anti-inflammatory cyclodepsipeptides from Beauveria felina.,  76  (7): [PMID:23822585] [10.1021/np400143j]

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