ID: ALA3349628

Max Phase: Preclinical

Molecular Formula: C103H157N33O34S

Molecular Weight: 2433.65

Molecule Type: Protein

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C103H157N33O34S/c1-8-51(5)81(135-90(158)60(25-18-34-114-102(110)111)126-93(161)66(40-79(147)148)129-97(165)82(52(6)9-2)136-89(157)58(23-16-32-112-100(106)107)121-76(144)43-115-74(142)42-116-85(153)63(36-54-19-12-10-13-20-54)133-103(170)134-68(99(168)169)41-80(149)150)96(164)119-44-75(143)120-53(7)83(151)124-61(30-31-72(104)140)88(156)131-69(47-137)86(154)118-45-77(145)122-62(35-50(3)4)84(152)117-46-78(146)123-71(49-171)95(163)128-65(39-73(105)141)92(160)132-70(48-138)94(162)127-64(37-55-21-14-11-15-22-55)91(159)125-59(24-17-33-113-101(108)109)87(155)130-67(98(166)167)38-56-26-28-57(139)29-27-56/h10-15,19-22,26-29,50-53,58-71,81-82,137-139,171H,8-9,16-18,23-25,30-49H2,1-7H3,(H2,104,140)(H2,105,141)(H,115,142)(H,116,153)(H,117,152)(H,118,154)(H,119,164)(H,120,143)(H,121,144)(H,122,145)(H,123,146)(H,124,151)(H,125,159)(H,126,161)(H,127,162)(H,128,163)(H,129,165)(H,130,155)(H,131,156)(H,132,160)(H,135,158)(H,136,157)(H,147,148)(H,149,150)(H,166,167)(H,168,169)(H4,106,107,112)(H4,108,109,113)(H4,110,111,114)(H2,133,134,170)/t51-,52-,53-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,81-,82-/m0/s1

Standard InChI Key:  GFWHYODEHYQJQC-OXEZFZSSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2433.65

Molecular Weight (Monoisotopic): 2432.1291

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. DiMaio J, Jaramillo J, Wernic D, Grenier L, Welchner E, Adams J..  (1990)  Synthesis and biological activity of atrial natriuretic factor analogues: effect of modifications to the disulfide bridge.,  33  (2): [PMID:2153824] [10.1021/jm00164a031]

Source

Source(1):

• Scientific Literature