ID: ALA516919

Max Phase: Preclinical

Molecular Formula: C29H42IN3O6

Molecular Weight: 655.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C1=C\[C@H](C)C[C@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)c(I)c2)N(C)C(=O)CNC(=O)[C@@H](C)C1

Standard InChI:  InChI=1S/C29H42IN3O6/c1-16(2)26-29(38)39-20(6)12-18(4)10-17(3)11-19(5)27(36)31-15-25(35)33(7)23(28(37)32-26)14-21-8-9-24(34)22(30)13-21/h8-10,13,16,18-20,23,26,34H,11-12,14-15H2,1-7H3,(H,31,36)(H,32,37)/b17-10+/t18-,19-,20-,23-,26-/m0/s1

Standard InChI Key:  HADLOGUIGHOPEZ-ZCRKUDLBSA-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: 655.57

Molecular Weight (Monoisotopic): 655.2118

AlogP: 3.57

#Rotatable Bonds: 3

Polar Surface Area: 125.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.37

CX Basic pKa:

CX LogP: 4.27

CX LogD: 4.23

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: 1.69

References

1. D'Auria MV, Gomez Paloma L, Minale L, Zampella A, Debitus C, Perez J..  (1995)  Neosiphoniamolide A, a novel cyclodepsipeptide, with antifungal activity from the marine sponge Neosiphonia superstes.,  58  (1): [PMID:7760068] [10.1021/np50115a017]

Source

Source(1):

• Scientific Literature