ID: ALA3349625

Max Phase: Preclinical

Molecular Formula: C104H159N33O34S

Molecular Weight: 2447.68

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)OC)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/C104H159N33O34S/c1-9-52(5)82(136-91(158)61(26-19-35-115-103(111)112)127-94(161)67(41-80(148)149)130-98(165)83(53(6)10-2)137-90(157)59(24-17-33-113-101(107)108)122-77(145)44-116-75(143)43-117-86(153)64(37-55-20-13-11-14-21-55)134-104(170)135-69(100(168)169)42-81(150)171-8)97(164)120-45-76(144)121-54(7)84(151)125-62(31-32-73(105)141)89(156)132-70(48-138)87(154)119-46-78(146)123-63(36-51(3)4)85(152)118-47-79(147)124-72(50-172)96(163)129-66(40-74(106)142)93(160)133-71(49-139)95(162)128-65(38-56-22-15-12-16-23-56)92(159)126-60(25-18-34-114-102(109)110)88(155)131-68(99(166)167)39-57-27-29-58(140)30-28-57/h11-16,20-23,27-30,51-54,59-72,82-83,138-140,172H,9-10,17-19,24-26,31-50H2,1-8H3,(H2,105,141)(H2,106,142)(H,116,143)(H,117,153)(H,118,152)(H,119,154)(H,120,164)(H,121,144)(H,122,145)(H,123,146)(H,124,147)(H,125,151)(H,126,159)(H,127,161)(H,128,162)(H,129,163)(H,130,165)(H,131,155)(H,132,156)(H,133,160)(H,136,158)(H,137,157)(H,148,149)(H,166,167)(H,168,169)(H4,107,108,113)(H4,109,110,114)(H4,111,112,115)(H2,134,135,170)/t52-,53-,54-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,82-,83-/m0/s1

Standard InChI Key:  OUNSCTDXFHGEAR-RYCUOSIHSA-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: 2447.68

Molecular Weight (Monoisotopic): 2446.1448

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