ID: ALA4800116

Max Phase: Preclinical

Molecular Formula: C139H243N43O37S

Molecular Weight: 3140.80

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[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](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(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)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)N[C@@H](CCCCN)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)[C@@H](C)CC

Standard InChI:  InChI=1S/C139H243N43O37S/c1-20-73(11)107(130(213)156-63-77(15)113(196)178-108(74(12)21-2)134(217)176-97(67-183)116(199)158-66-102(190)162-94(52-60-220-19)123(206)174-99(69-185)129(212)182-111(79(17)186)136(219)173-96(62-81-64-155-83-38-25-24-37-82(81)83)127(210)175-98(68-184)128(211)167-87(41-28-32-55-142)120(203)166-90(45-36-59-154-139(150)151)121(204)165-86(40-27-31-54-141)119(202)163-84(112(145)195)39-26-30-53-140)179-124(207)92(46-49-100(144)188)164-114(197)78(16)159-117(200)89(44-35-58-153-138(148)149)170-131(214)106(72(9)10)177-135(218)110(76(14)23-4)180-125(208)93(48-51-104(193)194)169-118(201)85(43-34-57-152-137(146)147)161-101(189)65-157-115(198)91(47-50-103(191)192)168-126(209)95(61-70(5)6)172-122(205)88(42-29-33-56-143)171-133(216)109(75(13)22-3)181-132(215)105(71(7)8)160-80(18)187/h24-25,37-38,64,70-79,84-99,105-111,155,183-186H,20-23,26-36,39-63,65-69,140-143H2,1-19H3,(H2,144,188)(H2,145,195)(H,156,213)(H,157,198)(H,158,199)(H,159,200)(H,160,187)(H,161,189)(H,162,190)(H,163,202)(H,164,197)(H,165,204)(H,166,203)(H,167,211)(H,168,209)(H,169,201)(H,170,214)(H,171,216)(H,172,205)(H,173,219)(H,174,206)(H,175,210)(H,176,217)(H,177,218)(H,178,196)(H,179,207)(H,180,208)(H,181,215)(H,182,212)(H,191,192)(H,193,194)(H4,146,147,152)(H4,148,149,153)(H4,150,151,154)/t73-,74-,75-,76-,77-,78-,79+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,105-,106-,107-,108-,109-,110-,111-/m0/s1

Standard InChI Key:  LUVBVVMKBVFWJK-NABOUOMDSA-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: 3140.80

Molecular Weight (Monoisotopic): 3138.8176

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