ID: ALA4797641

Max Phase: Preclinical

Molecular Formula: C188H327N45O59S

Molecular Weight: 4194.01

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O

Standard InChI:  InChI=1S/C188H327N45O59S/c1-16-19-21-22-23-24-25-26-27-28-29-30-31-32-33-54-145(238)125(55-63-146(192)239)215-174(270)137(60-68-154(250)251)226-176(272)139(62-70-156(254)255)224-169(265)127(49-37-40-74-190)212-148(241)71-80-282-82-84-284-86-88-286-90-92-288-94-96-290-98-100-292-101-99-291-97-95-289-93-91-287-89-87-285-85-83-283-81-79-200-164(260)126(48-36-39-73-189)219-170(266)131(52-43-77-202-187(196)197)216-161(257)118(11)107-206-167(263)143(111-234)229-181(277)142(104-122-108-204-124-47-35-34-45-123(122)124)228-185(281)159(120(13)236)233-182(278)144(112-235)230-172(268)128(46-20-17-2)220-177(273)140(72-102-293-15)214-150(243)110-208-165(261)133(57-65-151(244)245)217-162(258)117(10)106-205-160(256)116(9)105-207-183(279)158(115(8)18-3)232-179(275)136(56-64-147(193)240)218-163(259)119(12)210-168(264)130(51-42-76-201-186(194)195)227-184(280)157(114(6)7)231-178(274)129(50-38-41-75-191)221-175(271)138(61-69-155(252)253)225-171(267)132(53-44-78-203-188(198)199)222-173(269)135(59-67-153(248)249)213-149(242)109-209-166(262)134(58-66-152(246)247)223-180(276)141(103-113(4)5)211-121(14)237/h34-35,45,47,108,113-120,125-144,157-159,204,234-236H,16-33,36-44,46,48-107,109-112,189-191H2,1-15H3,(H2,192,239)(H2,193,240)(H,200,260)(H,205,256)(H,206,263)(H,207,279)(H,208,261)(H,209,262)(H,210,264)(H,211,237)(H,212,241)(H,213,242)(H,214,243)(H,215,270)(H,216,257)(H,217,258)(H,218,259)(H,219,266)(H,220,273)(H,221,271)(H,222,269)(H,223,276)(H,224,265)(H,225,267)(H,226,272)(H,227,280)(H,228,281)(H,229,277)(H,230,268)(H,231,274)(H,232,275)(H,233,278)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H4,194,195,201)(H4,196,197,202)(H4,198,199,203)/t115-,116-,117-,118-,119-,120+,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,157-,158-,159-/m0/s1

Standard InChI Key:  YYZQOMSLSQBBAJ-MVZNEDITSA-N

Molecule Features

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

Properties

Molecular Weight: 4194.01

Molecular Weight (Monoisotopic): 4191.3691

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. Mallart S,Ingenito R,Bianchi E,Bresciani A,Esposito S,Gallo M,Magotti P,Monteagudo E,Orsatti L,Roversi D,Santoprete A,Tucci F,Veneziano M,Bartsch R,Boehm C,Brasseur D,Bruneau P,Corbier A,Froissant J,Gauzy-Lazo L,Gervat V,Marguet F,Menguy I,Minoletti C,Nicolas MF,Pasquier O,Poirier B,Raux A,Riva L,Janiak P,Strobel H,Duclos O,Illiano S.  (2021)  Identification of Potent and Long-Acting Single-Chain Peptide Mimetics of Human Relaxin-2 for Cardiovascular Diseases.,  64  (4.0): [PMID:33555858] [10.1021/acs.jmedchem.0c01533]

Source

Source(1):

• Scientific Literature