Namalide C

ID: ALA4159803

Chembl Id: CHEMBL4159803

PubChem CID: 139589786

Max Phase: Preclinical

Molecular Formula: C28H43N5O7

Molecular Weight: 561.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@@H](C)[C@H](NC(=O)N[C@@H]1CCCCNC(=O)[C@H](CCc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O

Standard InChI:  InChI=1S/C28H43N5O7/c1-5-17(4)23(27(38)39)33-28(40)31-20-8-6-7-15-29-24(35)21(14-11-18-9-12-19(34)13-10-18)30-26(37)22(16(2)3)32-25(20)36/h9-10,12-13,16-17,20-23,34H,5-8,11,14-15H2,1-4H3,(H,29,35)(H,30,37)(H,32,36)(H,38,39)(H2,31,33,40)/t17-,20-,21+,22+,23+/m1/s1

Standard InChI Key:  VYCMKIJKBUVUBL-KJWUJUMESA-N

Alternative Forms

1. Parent:

   

   ALA4159803

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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

Calculated Properties

Molecular Weight: 561.68

Molecular Weight (Monoisotopic): 561.3162

AlogP: 1.42

#Rotatable Bonds: 9

Polar Surface Area: 185.96

Molecular Species: ACID

HBA: 6

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.88

CX Basic pKa: ┄

CX LogP: 2.03

CX LogD: -1.20

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: 0.51

References

1. Sanz M, Salinas RK, Pinto E..  (2017)  Namalides B and C and Spumigins K-N from the Cultured Freshwater Cyanobacterium Sphaerospermopsis torques-reginae.,  80  (9): [PMID:28876933] [10.1021/acs.jnatprod.7b00370]

Source

Source(1):

• Scientific Literature