ID: ALA4785899

Max Phase: Preclinical

Molecular Formula: C135H237N43O36S

Molecular Weight: 3070.71

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](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(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)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/C135H237N43O36S/c1-19-72(11)105(128(210)153-59-74(13)109(191)152-60-75(14)110(192)171-95(64-179)112(194)154-63-101(187)159-91(47-55-215-18)121(203)173-98(67-182)127(209)178-107(77(16)183)132(214)170-94(58-79-61-151-81-35-22-21-34-80(79)81)124(206)174-97(66-181)126(208)164-85(38-25-29-50-138)117(199)163-88(42-33-54-150-135(146)147)118(200)162-84(37-24-28-49-137)116(198)160-82(108(141)190)36-23-27-48-136)176-122(204)89(43-45-99(140)185)161-111(193)76(15)156-114(196)87(41-32-53-149-134(144)145)166-129(211)104(71(9)10)175-125(207)93(57-69(5)6)169-120(202)90(44-46-102(188)189)165-115(197)83(40-31-52-148-133(142)143)158-100(186)62-155-113(195)96(65-180)172-123(205)92(56-68(3)4)168-119(201)86(39-26-30-51-139)167-131(213)106(73(12)20-2)177-130(212)103(70(7)8)157-78(17)184/h21-22,34-35,61,68-77,82-98,103-107,151,179-183H,19-20,23-33,36-60,62-67,136-139H2,1-18H3,(H2,140,185)(H2,141,190)(H,152,191)(H,153,210)(H,154,194)(H,155,195)(H,156,196)(H,157,184)(H,158,186)(H,159,187)(H,160,198)(H,161,193)(H,162,200)(H,163,199)(H,164,208)(H,165,197)(H,166,211)(H,167,213)(H,168,201)(H,169,202)(H,170,214)(H,171,192)(H,172,205)(H,173,203)(H,174,206)(H,175,207)(H,176,204)(H,177,212)(H,178,209)(H,188,189)(H4,142,143,148)(H4,144,145,149)(H4,146,147,150)/t72-,73-,74-,75-,76-,77+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,103-,104-,105-,106-,107-/m0/s1

Standard InChI Key:  GRGVVCWSRFWQPT-LFEHRRMXSA-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: 3070.71

Molecular Weight (Monoisotopic): 3068.7757

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