ID: ALA4793799

Max Phase: Preclinical

Molecular Formula: C181H314N44O58S

Molecular Weight: 4066.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCC(=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](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/C181H314N44O58S/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-29-49-139(230)120(50-58-140(185)231)208-167(261)131(55-63-148(242)243)218-169(263)133(57-65-150(246)247)216-163(257)122(44-33-36-69-183)205-142(233)66-75-273-77-79-275-81-83-277-85-87-279-89-91-281-93-95-283-96-94-282-92-90-280-88-86-278-84-82-276-80-78-274-76-74-193-158(252)121(43-32-35-68-182)212-164(258)125(47-39-72-195-180(189)190)209-155(249)113(10)102-199-161(255)137(106-226)221-174(268)136(99-117-103-197-119-42-31-30-41-118(117)119)220-178(272)153(115(12)228)225-175(269)138(107-227)222-170(264)134(67-97-284-14)207-144(235)105-201-159(253)127(52-60-145(236)237)210-156(250)112(9)101-198-154(248)111(8)100-200-176(270)152(110(7)16-2)224-172(266)130(51-59-141(186)232)211-157(251)114(11)203-162(256)124(46-38-71-194-179(187)188)219-177(271)151(109(5)6)223-171(265)123(45-34-37-70-184)213-168(262)132(56-64-149(244)245)217-165(259)126(48-40-73-196-181(191)192)214-166(260)129(54-62-147(240)241)206-143(234)104-202-160(254)128(53-61-146(238)239)215-173(267)135(98-108(3)4)204-116(13)229/h30-31,41-42,103,108-115,120-138,151-153,197,226-228H,15-29,32-40,43-102,104-107,182-184H2,1-14H3,(H2,185,231)(H2,186,232)(H,193,252)(H,198,248)(H,199,255)(H,200,270)(H,201,253)(H,202,254)(H,203,256)(H,204,229)(H,205,233)(H,206,234)(H,207,235)(H,208,261)(H,209,249)(H,210,250)(H,211,251)(H,212,258)(H,213,262)(H,214,260)(H,215,267)(H,216,257)(H,217,259)(H,218,263)(H,219,271)(H,220,272)(H,221,268)(H,222,264)(H,223,265)(H,224,266)(H,225,269)(H,236,237)(H,238,239)(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H4,187,188,194)(H4,189,190,195)(H4,191,192,196)/t110-,111-,112-,113-,114-,115+,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,151-,152-,153-/m0/s1

Standard InChI Key:  JTXFKSDPJRGPGY-STBXYDCBSA-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: 4066.82

Molecular Weight (Monoisotopic): 4064.2694

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