ID: ALA4797258

Max Phase: Preclinical

Molecular Formula: C156H265N43O46S

Molecular Weight: 3511.16

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)[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/C156H265N43O46S/c1-15-17-18-19-20-21-22-23-24-25-26-27-28-29-49-115(204)96(50-58-116(160)205)181-142(234)107(55-63-123(215)216)192-144(236)109(57-65-125(219)220)190-138(230)98(44-33-36-68-158)185-137(229)97(43-32-35-67-157)186-139(231)101(47-39-71-169-155(164)165)182-130(222)89(10)78-173-135(227)113(82-200)195-149(241)112(75-93-79-171-95-42-31-30-41-94(93)95)194-153(245)128(91(12)202)199-150(242)114(83-201)196-145(237)110(66-73-246-14)180-119(208)81-175-133(225)103(52-60-120(209)210)183-131(223)88(9)77-172-129(221)87(8)76-174-151(243)127(86(7)16-2)198-147(239)106(51-59-117(161)206)184-132(224)90(11)177-136(228)100(46-38-70-168-154(162)163)193-152(244)126(85(5)6)197-146(238)99(45-34-37-69-159)187-143(235)108(56-64-124(217)218)191-140(232)102(48-40-72-170-156(166)167)188-141(233)105(54-62-122(213)214)179-118(207)80-176-134(226)104(53-61-121(211)212)189-148(240)111(74-84(3)4)178-92(13)203/h30-31,41-42,79,84-91,96-114,126-128,171,200-202H,15-29,32-40,43-78,80-83,157-159H2,1-14H3,(H2,160,205)(H2,161,206)(H,172,221)(H,173,227)(H,174,243)(H,175,225)(H,176,226)(H,177,228)(H,178,203)(H,179,207)(H,180,208)(H,181,234)(H,182,222)(H,183,223)(H,184,224)(H,185,229)(H,186,231)(H,187,235)(H,188,233)(H,189,240)(H,190,230)(H,191,232)(H,192,236)(H,193,244)(H,194,245)(H,195,241)(H,196,237)(H,197,238)(H,198,239)(H,199,242)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,217,218)(H,219,220)(H4,162,163,168)(H4,164,165,169)(H4,166,167,170)/t86-,87-,88-,89-,90-,91+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,126-,127-,128-/m0/s1

Standard InChI Key:  DQJGSYYODPDXOU-FSRXPCKUSA-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: 3511.16

Molecular Weight (Monoisotopic): 3508.9440

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