ID: ALA4207917

Max Phase: Preclinical

Molecular Formula: C41H63N7O6S

Molecular Weight: 782.06

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H](C(=O)N(C)Cc1nccs1)C(C)C)C(C)C

Standard InChI:  InChI=1S/C41H63N7O6S/c1-11-16-33(49)44-35(27(4)5)40(53)48-21-15-19-31(48)39(52)46(9)32(24-29-17-13-12-14-18-29)37(50)43-30(23-26(2)3)38(51)47(10)36(28(6)7)41(54)45(8)25-34-42-20-22-55-34/h12-14,17-18,20,22,26-28,30-32,35-36H,11,15-16,19,21,23-25H2,1-10H3,(H,43,50)(H,44,49)/t30-,31-,32-,35-,36-/m0/s1

Standard InChI Key:  YUSHRJINPQIDME-XGQIDOAOSA-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: 782.06

Molecular Weight (Monoisotopic): 781.4561

AlogP: 4.12

#Rotatable Bonds: 19

Polar Surface Area: 152.33

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.13

CX Basic pKa: 2.19

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.22

Np Likeness Score: -0.48

References

1. Iwasaki A, Tadenuma T, Sumimoto S, Ohshiro T, Ozaki K, Kobayashi K, Teruya T, Tomoda H, Suenaga K..  (2017)  Biseokeaniamides A, B, and C, Sterol O-Acyltransferase Inhibitors from an Okeania sp. Marine Cyanobacterium.,  80  (4): [PMID:28294609] [10.1021/acs.jnatprod.7b00137]

Source

Source(1):

• Scientific Literature