ID: ALA4781139

Max Phase: Preclinical

Molecular Formula: C139H240N42O39

Molecular Weight: 3123.70

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCC[C@H](OC(=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](CCCCCNC(C)=O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@H](CCCCN)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)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(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C139H240N42O39/c1-17-19-46-103(133(216)178-102(72-183)132(215)181-111(82(14)184)136(219)176-100(62-85-68-155-87-37-23-22-36-86(85)87)131(214)177-101(71-182)122(205)159-67-80(12)116(199)168-95(45-35-60-154-139(149)150)126(209)171-91(41-26-30-55-142)125(208)166-88(112(144)195)38-24-28-53-140)220-108(194)70-162-121(204)96(47-50-105(188)189)169-117(200)79(11)66-157-114(197)77(9)64-160-134(217)110(75(7)18-2)180-129(212)92(39-21-20-32-57-151-83(15)185)167-115(198)78(10)65-156-113(196)76(8)63-158-119(202)89(40-25-29-54-141)170-118(201)81(13)163-123(206)94(44-34-59-153-138(147)148)175-135(218)109(74(5)6)179-128(211)93(42-27-31-56-143)172-127(210)98(49-52-107(192)193)174-124(207)90(43-33-58-152-137(145)146)165-104(187)69-161-120(203)97(48-51-106(190)191)173-130(213)99(61-73(3)4)164-84(16)186/h22-23,36-37,68,73-82,88-103,109-111,155,182-184H,17-21,24-35,38-67,69-72,140-143H2,1-16H3,(H2,144,195)(H,151,185)(H,156,196)(H,157,197)(H,158,202)(H,159,205)(H,160,217)(H,161,203)(H,162,204)(H,163,206)(H,164,186)(H,165,187)(H,166,208)(H,167,198)(H,168,199)(H,169,200)(H,170,201)(H,171,209)(H,172,210)(H,173,213)(H,174,207)(H,175,218)(H,176,219)(H,177,214)(H,178,216)(H,179,211)(H,180,212)(H,181,215)(H,188,189)(H,190,191)(H,192,193)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t75-,76-,77-,78-,79-,80-,81-,82+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,109-,110-,111-/m0/s1

Standard InChI Key:  KWPIPLBFKGEFHO-SZNDWURRSA-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: 3123.70

Molecular Weight (Monoisotopic): 3121.8088

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