ID: ALA4765167

Max Phase: Preclinical

Molecular Formula: C146H253N45O42S

Molecular Weight: 3342.97

Molecule Type: Unknown

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=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](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)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

Standard InChI:  InChI=1S/C146H253N45O42S/c1-20-76(12)113(140(230)166-80(16)119(209)188-114(77(13)21-2)142(232)185-102(69-193)121(211)164-67-107(200)169-97(53-61-234-19)130(220)183-104(71-195)137(227)191-116(81(17)196)143(233)181-100(64-83-65-162-85-37-24-23-36-84(83)85)134(224)184-103(70-194)136(226)174-89(40-27-31-56-149)125(215)173-92(44-35-60-161-146(157)158)126(216)172-88(39-26-30-55-148)124(214)170-86(117(152)207)38-25-29-54-147)189-132(222)94(45-49-105(151)198)171-118(208)79(15)165-122(212)91(43-34-59-160-145(155)156)177-138(228)111(74(8)9)187-135(225)99(63-73(6)7)180-129(219)95(47-51-109(203)204)175-123(213)87(42-33-58-159-144(153)154)168-106(199)66-163-120(210)101(68-192)182-133(223)98(62-72(4)5)179-127(217)90(41-28-32-57-150)178-141(231)115(78(14)22-3)190-139(229)112(75(10)11)186-131(221)96(48-52-110(205)206)176-128(218)93(167-82(18)197)46-50-108(201)202/h23-24,36-37,65,72-81,86-104,111-116,162,192-196H,20-22,25-35,38-64,66-71,147-150H2,1-19H3,(H2,151,198)(H2,152,207)(H,163,210)(H,164,211)(H,165,212)(H,166,230)(H,167,197)(H,168,199)(H,169,200)(H,170,214)(H,171,208)(H,172,216)(H,173,215)(H,174,226)(H,175,213)(H,176,218)(H,177,228)(H,178,231)(H,179,217)(H,180,219)(H,181,233)(H,182,223)(H,183,220)(H,184,224)(H,185,232)(H,186,221)(H,187,225)(H,188,209)(H,189,222)(H,190,229)(H,191,227)(H,201,202)(H,203,204)(H,205,206)(H4,153,154,159)(H4,155,156,160)(H4,157,158,161)/t76-,77-,78-,79-,80-,81+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114-,115-,116-/m0/s1

Standard InChI Key:  QAPGXEBMPBJRHL-YXVSZBTKSA-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: 3342.97

Molecular Weight (Monoisotopic): 3340.8765

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