Symplocamide A

ID: ALA4159349

PubChem CID: 145958602

Max Phase: Preclinical

Molecular Formula: C46H71BrN10O13

Molecular Weight: 1052.03

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCCNC(N)=O)C(=O)N[C@H]2CC[C@@H](O)N(C2=O)[C@@H]([C@H](C)CC)C(=O)N(C)[C@@H](Cc2ccc(OC)c(Br)c2)C(=O)N[C@@H](C(C)C)C(=O)O[C@@H]1C

Standard InChI: InChI=1S/C46H71BrN10O13/c1-9-12-34(59)51-29(15-18-33(48)58)40(62)55-37-25(6)70-45(67)36(23(3)4)54-41(63)31(22-26-14-17-32(69-8)27(47)21-26)56(7)44(66)38(24(5)10-2)57-35(60)19-16-30(43(57)65)53-39(61)28(52-42(37)64)13-11-20-50-46(49)68/h14,17,21,23-25,28-31,35-38,60H,9-13,15-16,18-20,22H2,1-8H3,(H2,48,58)(H,51,59)(H,52,64)(H,53,61)(H,54,63)(H,55,62)(H3,49,50,68)/t24-,25-,28+,29-,30+,31+,35-,36+,37+,38+/m1/s1

Standard InChI Key: XFQCUAOQRAZAJB-CYBCHUOQSA-N

Molfile:

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M  END

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

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: 1052.03	Molecular Weight (Monoisotopic): 1050.4385	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Gallegos DA, Saurí J, Cohen RD, Wan X, Videau P, Vallota-Eastman AO, Shaala LA, Youssef DTA, Williamson RT, Martin GE, Philmus B, Sikora AE, Ishmael JE, McPhail KL.. (2018) Jizanpeptins, Cyanobacterial Protease Inhibitors from a Symploca sp. Cyanobacterium Collected in the Red Sea., 81 (6): [PMID:29808677] [10.1021/acs.jnatprod.8b00117]

Symplocamide A

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source