(S)-2-(2-(carboxymethoxy)-4-(5-((((R)-2-((R)-1-(N-((2-isopropylbenzoyl)oxy)formamido)propyl)heptanamido)methyl)carbamoyl)furan-2-yl)benzamido)succinic acid

ID: ALA4514732

PubChem CID: 145749661

Max Phase: Preclinical

Molecular Formula: C40H48N4O14

Molecular Weight: 808.84

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1C(C)C

Standard InChI: InChI=1S/C40H48N4O14/c1-5-7-8-13-27(30(6-2)44(22-45)58-40(55)26-12-10-9-11-25(26)23(3)4)36(50)41-21-42-38(52)32-17-16-31(57-32)24-14-15-28(33(18-24)56-20-35(48)49)37(51)43-29(39(53)54)19-34(46)47/h9-12,14-18,22-23,27,29-30H,5-8,13,19-21H2,1-4H3,(H,41,50)(H,42,52)(H,43,51)(H,46,47)(H,48,49)(H,53,54)/t27-,29+,30-/m1/s1

Standard InChI Key: HCWOWZJNPLCQNU-CCNCKIRNSA-N

Molfile:

 
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Associated Targets(Human)

BMP1 Tchem Bone morphogenetic protein 1 (1282 Activities)

Discover Target: BMP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TLL1 Tchem Tolloid-like protein 1 (400 Activities)

Discover Target: TLL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TLL2 Tchem Tolloid-like protein 2 (396 Activities)

Discover Target: TLL2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 808.84	Molecular Weight (Monoisotopic): 808.3167	AlogP: 4.20	#Rotatable Bonds: 24
Polar Surface Area: 268.18	Molecular Species: ACID	HBA: 11	HBD: 6
#RO5 Violations: 3	HBA (Lipinski): 18	HBD (Lipinski): 6	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.34	CX Basic pKa: ┄	CX LogP: 4.39	CX LogD: -4.45
Aromatic Rings: 3	Heavy Atoms: 58	QED Weighted: 0.03	Np Likeness Score: -0.21

(S)-2-(2-(carboxymethoxy)-4-(5-((((R)-2-((R)-1-(N-((2-isopropylbenzoyl)oxy)formamido)propyl)heptanamido)methyl)carbamoyl)furan-2-yl)benzamido)succinic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source