ID: ALA3349626

Max Phase: Preclinical

Molecular Formula: C103H158N34O33S

Molecular Weight: 2432.67

Molecule Type: Small molecule

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)[C@@H](N)CS)[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)NC(=O)N[C@@H](CC(=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)C(=O)O

Standard InChI:  InChI=1S/C103H158N34O33S/c1-8-51(5)81(136-91(159)61(25-18-34-115-102(111)112)127-94(162)67(41-80(149)150)130-97(165)82(52(6)9-2)137-90(158)59(23-16-32-113-100(107)108)122-77(146)43-116-75(144)42-117-86(154)64(128-84(152)58(104)49-171)36-54-19-12-10-13-20-54)96(164)120-44-76(145)121-53(7)83(151)125-62(30-31-72(105)141)89(157)132-70(47-138)87(155)119-45-78(147)124-63(35-50(3)4)85(153)118-46-79(148)135-103(170)134-69(99(168)169)40-74(143)123-66(39-73(106)142)93(161)133-71(48-139)95(163)129-65(37-55-21-14-11-15-22-55)92(160)126-60(24-17-33-114-101(109)110)88(156)131-68(98(166)167)38-56-26-28-57(140)29-27-56/h10-15,19-22,26-29,50-53,58-71,81-82,138-140,171H,8-9,16-18,23-25,30-49,104H2,1-7H3,(H2,105,141)(H2,106,142)(H,116,144)(H,117,154)(H,118,153)(H,119,155)(H,120,164)(H,121,145)(H,122,146)(H,123,143)(H,124,147)(H,125,151)(H,126,160)(H,127,162)(H,128,152)(H,129,163)(H,130,165)(H,131,156)(H,132,157)(H,133,161)(H,136,159)(H,137,158)(H,149,150)(H,166,167)(H,168,169)(H4,107,108,113)(H4,109,110,114)(H4,111,112,115)(H2,134,135,148,170)/t51-,52-,53-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,81-,82-/m0/s1

Standard InChI Key:  IQVLEFRMMNCKAU-OXEZFZSSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 2432.67

Molecular Weight (Monoisotopic): 2431.1451

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