ID: ALA5269323

Max Phase: Preclinical

Molecular Formula: C38H66N6O2

Molecular Weight: 638.99

Representations

Canonical SMILES:  CCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@@H](C(=O)O[C@H](C)CCCCCCC[C@@H]4C[C@@H]5CC[C@@H]6C[C@H](C)NC(=N4)N65)[C@@H](C)N=C(N1)N23

Standard InChI:  InChI=1S/C38H66N6O2/c1-5-6-7-8-11-14-18-30-25-33-21-22-34-35(28(4)40-38(42-30)44(33)34)36(45)46-27(3)16-13-10-9-12-15-17-29-24-32-20-19-31-23-26(2)39-37(41-29)43(31)32/h26-35H,5-25H2,1-4H3,(H,39,41)(H,40,42)/t26-,27+,28+,29+,30+,31+,32-,33-,34-,35-/m0/s1

Standard InChI Key:  HGZBYTYKEVODQE-CUTDAANYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 638.99

Molecular Weight (Monoisotopic): 638.5247

AlogP: 7.31

#Rotatable Bonds: 17

Polar Surface Area: 81.56

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 11.96

CX LogP: 7.51

CX LogD: 2.70

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.13

Np Likeness Score: 1.29

References

1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR..  (2017)  Antifungal potential of marine natural products.,  126  [PMID:27936443] [10.1016/j.ejmech.2016.11.022]

2. Mishra SK, Tripathi G, Kishore N, Singh RK, Singh A, Tiwari VK..  (2017)  Drug development against tuberculosis: Impact of alkaloids.,  137  [PMID:28628823] [10.1016/j.ejmech.2017.06.005]

Source

Source(1):

• Scientific Literature